N-alpha,N-alpha-dimethylhistamine - Compound Card

N-alpha,N-alpha-dimethylhistamine

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N-alpha,N-alpha-dimethylhistamine

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CC(Cc1[nH]cnc1)(N)C
InChI InChI=1S/C7H13N3/c1-7(2,8)3-6-4-9-5-10-6/h4-5H,3,8H2,1-2H3,(H,9,10)
InChIKey JTZKUGOOSKYHBX-UHFFFAOYSA-N
Formula C7H13N3
HBA 2
HBD 2
MW 139.2
Rotatable Bonds 2
TPSA 54.7
LogP 0.69
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: 10419259
Nmrshiftdb2: 70071982

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)
-5.12
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.74
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.33
Plasma Protein Binding
1.87
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
8.52
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.31
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.63
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.29
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
2.58
Rat (Acute)
2.45
Rat (Chronic Oral)
1.87
Fathead Minnow
5.39
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
304.7
Hydration Free Energy
-7.44
Log(D) at pH=7.4
-0.29
Log(P)
-0.06
Log S
-0.04
Log(Vapor Pressure)
-5.4
Melting Point
106.67
pKa Acid
11.38
pKa Basic
9.0
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.9192
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.9192
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8852
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8852
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8709
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8709
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 2 0.8405
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 2 0.8405
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8334
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8334
rRNA methylase Q8DSS3 Q8DSS3_STRMU Streptococcus mutans serotype c 2 0.8207
rRNA methylase Q8DSS3 Q8DSS3_STRMU Streptococcus mutans serotype c 2 0.8207
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8108
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8108
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7874
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 2 0.7874
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7698
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7698
Short form salivary protein D7R4 Q7PNF2 Q9BIH3_ANOGA Anopheles gambiae 2 0.7628
Short form salivary protein D7R4 Q7PNF2 Q9BIH3_ANOGA Anopheles gambiae 2 0.7628
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 0.7595
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 0.7595
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7473
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7473
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7440
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7440
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 2 0.7438
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 2 0.7438
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7436
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7436
Histidinol dehydrogenase P06988 HISX_ECOLI Escherichia coli 2 0.7432
Histidinol dehydrogenase P06988 HISX_ECOLI Escherichia coli 2 0.7432
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Q00456 TMOA_PSEME Pseudomonas mendocina 2 0.7430
Toluene-4-monooxygenase system, hydroxylase component subunit alpha Q00456 TMOA_PSEME Pseudomonas mendocina 2 0.7430
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7426
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7426
Indole-3-glycerol phosphate synthase P9WFX7 TRPC_MYCTU Mycobacterium tuberculosis 2 0.7413
Indole-3-glycerol phosphate synthase P9WFX7 TRPC_MYCTU Mycobacterium tuberculosis 2 0.7413
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7396
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7396
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 2 0.7377
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 2 0.7377
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 2 0.7357
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 2 0.7357
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7322
Class 10 plant pathogenesis-related protein 2B Q9LLQ2 P102B_LUPLU Lupinus luteus 2 0.7322
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 2 0.7299
Urokinase-type plasminogen activator P00749 UROK_HUMAN Homo sapiens 2 0.7299
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7295
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7295
Archaeal actin homolog Q9HKL4 ACTH_THEAC Thermoplasma acidophilum 2 0.7279
Archaeal actin homolog Q9HKL4 ACTH_THEAC Thermoplasma acidophilum 2 0.7279
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7277
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7277
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7276
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7276
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7264
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7264
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7257
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7257
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7255
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7255
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7246
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7246
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7236
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7236
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7229
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7229
Disintegrin and metalloproteinase domain-containing protein 17 P78536 ADA17_HUMAN Homo sapiens 2 0.7209
Disintegrin and metalloproteinase domain-containing protein 17 P78536 ADA17_HUMAN Homo sapiens 2 0.7209
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7207
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7207
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7199
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7199
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7199
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7199
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 2 0.7189
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 2 0.7189
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7184
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7184
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7170
Kallikrein-4 Q9Y5K2 KLK4_HUMAN Homo sapiens 2 0.7170
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7152
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7152
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7137
Tryptophan synthase alpha chain P00929 TRPA_SALTY Salmonella typhimurium 2 0.7137
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7123
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7123
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 2 0.7121
Adenosine 5'-monophosphoramidase HINT1 P80912 HINT1_RABIT Oryctolagus cuniculus 2 0.7121
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7117
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7117
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7099
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7099
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 2 0.7097
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 2 0.7097
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7096
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 2 0.7096
Purine phosphoribosyltransferase (GpT-1) Q97W95 Q97W95_SACS2 Saccharolobus solfataricus 3 0.7093
Purine phosphoribosyltransferase (GpT-1) Q97W95 Q97W95_SACS2 Saccharolobus solfataricus 3 0.7093
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7089
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 2 0.7089
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7071
Bifunctional dihydrofolate reductase-thymidylate synthase A7UD81 A7UD81_PLAFA Plasmodium falciparum 2 0.7071
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7070
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7070
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7067
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 2 0.7067
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 2 0.7060
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 2 0.7060
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7056
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1 O50008 METE1_ARATH Arabidopsis thaliana 2 0.7056
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 2 0.7034
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 2 0.7034
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7031
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7031
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7029
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7029
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7023
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7023
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7021
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7021
cAMP-dependent protein kinase catalytic subunit alpha P05132 KAPCA_MOUSE Mus musculus 2 0.7020
cAMP-dependent protein kinase catalytic subunit alpha P05132 KAPCA_MOUSE Mus musculus 2 0.7020
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7019
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7019
Nucleoside 2-deoxyribosyltransferase Q8RLY5 Q8RLY5_LACHE Lactobacillus helveticus 2 0.7012
Nucleoside 2-deoxyribosyltransferase Q8RLY5 Q8RLY5_LACHE Lactobacillus helveticus 2 0.7012
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7010
Glycoside Hydrolase Family 13 Q65MI2 Q65MI2_BACLD Bacillus licheniformis 2 0.7010
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7010
Ribonuclease J Q72JJ7 RNJ_THET2 Thermus thermophilus 2 0.7010
Ribonuclease J Q72JJ7 RNJ_THET2 Thermus thermophilus 2 0.7010
Glycoside Hydrolase Family 13 Q65MI2 Q65MI2_BACLD Bacillus licheniformis 2 0.7010
Formate--tetrahydrofolate ligase P21164 FTHS_MOOTH Moorella thermoacetica 2 0.7009
Formate--tetrahydrofolate ligase P21164 FTHS_MOOTH Moorella thermoacetica 2 0.7009
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7009
Proline iminopeptidase O32449 PIP_SERMA Serratia marcescens 2 0.7009
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7007
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7007
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7005
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7005
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 2 0.7002
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 2 0.7002

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