Dimethylhistamine - Compound Card

Dimethylhistamine

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Dimethylhistamine

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CN(CCc1[nH]cnc1)C
InChI InChI=1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9)
InChIKey ZJDIMSMQXMWMCF-UHFFFAOYSA-N
Formula C7H13N3
HBA 2
HBD 1
MW 139.2
Rotatable Bonds 3
TPSA 31.92
LogP 0.51
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 10
Formal Charge 0
Fraction CSP3 0.57
Exact Mass 139.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Casimiroa edulis Rutaceae Plantae 68535

Showing of synonyms

  • Awaad AS, Maitland DJ, et al. (2007). New alkaloids from Casimiroa edulis fruits and their pharmacological activity. Chemistry of Natural Compounds,2007,43(5),576-580. [View]
Pubchem: 12656
Chebi: 178169
Nmrshiftdb2: 70071979

No compound-protein relationship available.

Structure

SMILES: c1c[nH]cn1

Level: 0

Mol. Weight: 139.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.57
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.19
Plasma Protein Binding
-10.29
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.06
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Safe
Maximum Tolerated Dose
-0.68
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.44
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
2.83
Rat (Acute)
2.22
Rat (Chronic Oral)
1.62
Fathead Minnow
5.32
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
296.87
Hydration Free Energy
-7.11
Log(D) at pH=7.4
-0.8
Log(P)
0.27
Log S
0.16
Log(Vapor Pressure)
-5.45
Melting Point
78.95
pKa Acid
10.37
pKa Basic
8.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8734
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8734
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 2 0.8543
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 2 0.8543
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8369
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8369
rRNA methylase Q8DSS3 Q8DSS3_STRMU Streptococcus mutans serotype c 2 0.8216
rRNA methylase Q8DSS3 Q8DSS3_STRMU Streptococcus mutans serotype c 2 0.8216
Indole-3-glycerol phosphate synthase P9WFX7 TRPC_MYCTU Mycobacterium tuberculosis 2 0.7996
Indole-3-glycerol phosphate synthase P9WFX7 TRPC_MYCTU Mycobacterium tuberculosis 2 0.7996
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7924
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7924
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7699
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7699
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1, chloroplastic P49235 HGGL1_MAIZE Zea mays 2 0.7606
4-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl glucoside beta-D-glucosidase 1, chloroplastic P49235 HGGL1_MAIZE Zea mays 2 0.7606
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 2 0.7602
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 2 0.7602
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7586
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7586
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7584
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7584
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7566
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7566
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7521
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.7521
Histidinol dehydrogenase P06988 HISX_ECOLI Escherichia coli 2 0.7515
Histidinol dehydrogenase P06988 HISX_ECOLI Escherichia coli 2 0.7515
Short form salivary protein D7R4 Q7PNF2 Q9BIH3_ANOGA Anopheles gambiae 2 0.7482
Short form salivary protein D7R4 Q7PNF2 Q9BIH3_ANOGA Anopheles gambiae 2 0.7482
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 2 0.7444
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 2 0.7444
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7424
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7424
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7423
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7423
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7421
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7421
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7387
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7387
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7386
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7386
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 2 0.7375
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 2 0.7375
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7358
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7358
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7319
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7319
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7319
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7319
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7277
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7277
Archaeal actin homolog Q9HKL4 ACTH_THEAC Thermoplasma acidophilum 2 0.7273
Archaeal actin homolog Q9HKL4 ACTH_THEAC Thermoplasma acidophilum 2 0.7273
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7267
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7267
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7260
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7260
Disintegrin and metalloproteinase domain-containing protein 17 P78536 ADA17_HUMAN Homo sapiens 2 0.7254
Disintegrin and metalloproteinase domain-containing protein 17 P78536 ADA17_HUMAN Homo sapiens 2 0.7254
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7251
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7251
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7231
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7231
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7228
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7228
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7228
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7228
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 2 0.7226
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 2 0.7226
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7216
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7216
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7204
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7204
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7201
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7201
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7191
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7191
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7178
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7178
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 2 0.7165
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 2 0.7165
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7161
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Q00456 TMOA_PSEME Pseudomonas mendocina 2 0.7161
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Q00456 TMOA_PSEME Pseudomonas mendocina 2 0.7161
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7161
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.7156
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.7156
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7155
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7155
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7148
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7148
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 2 0.7145
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 2 0.7145
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7138
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7138
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 2 0.7136
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 2 0.7136
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7121
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7121
Protein mono-ADP-ribosyltransferase PARP10 Q53GL7 PAR10_HUMAN Homo sapiens 2 0.7119
Protein mono-ADP-ribosyltransferase PARP10 Q53GL7 PAR10_HUMAN Homo sapiens 2 0.7119
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7119
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7119
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7110
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7110
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7110
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7110
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7110
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7110
Ribonuclease J Q72JJ7 RNJ_THET2 Thermus thermophilus 2 0.7109
Ribonuclease J Q72JJ7 RNJ_THET2 Thermus thermophilus 2 0.7109
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 2 0.7092
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 2 0.7092
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7090
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7090
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7090
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7090
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7083
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7083
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7081
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7081
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7078
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7078
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 2 0.7073
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 2 0.7073
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7067
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7067
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 2 0.7065
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 2 0.7065
Bifunctional dihydrofolate reductase-thymidylate synthase Q27793 DRTS_TRYCR Trypanosoma cruzi 2 0.7053
Bifunctional dihydrofolate reductase-thymidylate synthase Q27793 DRTS_TRYCR Trypanosoma cruzi 2 0.7053
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7046
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7046
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 2 0.7041
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 2 0.7041
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7035
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7035
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 2 0.7033
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 2 0.7033
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7029
Cyclomaltodextrin glucanotransferase P05618 CDGT_BACS0 Bacillus sp 2 0.7029
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7028
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7028
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7027
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7027
Protein mono-ADP-ribosyltransferase PARP14 Q460N5 PAR14_HUMAN Homo sapiens 2 0.7023
Protein mono-ADP-ribosyltransferase PARP14 Q460N5 PAR14_HUMAN Homo sapiens 2 0.7023
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 2 0.7022
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 2 0.7022
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7021
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7021
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7020
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7020
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7018
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7018
Karilysin D0EM77 KLY_TANFA Tannerella forsythia 2 0.7016
Karilysin D0EM77 KLY_TANFA Tannerella forsythia 2 0.7016
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7013
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 2 0.7013
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7013
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 2 0.7013
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7011
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7011
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7010
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7010
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7009
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 2 0.7009
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7006
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7006
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7003
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7003
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7000
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7000

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