2 acetyl tryptamine - Compound Card

2 acetyl tryptamine

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2 acetyl tryptamine

Structure
Zoomed Structure
  • Family: Chenopodiaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Indole Alkaloid
Canonical Smiles NCCc1c([nH]c2c1cccc2)C(=O)C
InChI InChI=1S/C12H14N2O/c1-8(15)12-10(6-7-13)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7,13H2,1H3
InChIKey AEBWQGVZCCXMSU-UHFFFAOYSA-N
Formula C12H14N2O
HBA 2
HBD 2
MW 202.26
Rotatable Bonds 3
TPSA 58.88
LogP 1.87
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.25
Exact Mass 202.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 129736926

No compound-protein relationship available.

Structure

SMILES: c1c[nH]c(c12)cccc2

Level: 0

Mol. Weight: 117.15 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.810
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.330
Plasma Protein Binding
18.47
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
7.480
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.490
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.710
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.930
Micronucleos
Toxic
NR-AhR
Toxic
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
0.050
Rat (Acute)
2.760
Rat (Chronic Oral)
2.210
Fathead Minnow
4.050
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
334.150
Hydration Free Energy
-10.820
Log(D) at pH=7.4
1.270
Log(P)
1.13
Log S
-2.06
Log(Vapor Pressure)
-5.66
Melting Point
146.87
pKa Acid
10.51
pKa Basic
7.61
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.9773
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.9739
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.9556
Matrix metalloproteinase-20 O60882 MMP20_HUMAN Homo sapiens 3 0.9228
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9158
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.9106
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.9084
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.9031
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.8880
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8879
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.8873
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.8709
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8672
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8611
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 3 0.8343
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8331
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 4 0.8327
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8296
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8258
Acidic mammalian chitinase Q9BZP6 CHIA_HUMAN Homo sapiens 3 0.8180
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8144
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.8009
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8004
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7987
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7966
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7938
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7928
Biotin carboxylase P24182 ACCC_ECOLI Escherichia coli 3 0.7919
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7905
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 3 0.7899
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7879
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7860
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7830
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7824
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7790
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7751
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 2 0.7749
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7748
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 3 0.7737
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.7737
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7723
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 3 0.7686
Prenyltransferase Q4R2T2 Q4R2T2_STRC1 Streptomyces sp 2 0.7685
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7673
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7663
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7660
Uridine phosphorylase Q5SID9 Q5SID9_THET8 Thermus thermophilus 3 0.7596
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7595
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 3 0.7588
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7586
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7573
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7565
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7561
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7543
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform P48736 PK3CG_HUMAN Homo sapiens 3 0.7538
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7535
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 2 0.7528
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 2 0.7527
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7521
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7516
Metapyrocatechase Q7WYF5 Q7WYF5_9PSED Pseudomonas alkylphenolica 3 0.7515
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7501
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7495
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7491
3'-5' exoribonuclease Rv2179c P9WJ73 EXRBN_MYCTU Mycobacterium tuberculosis 2 0.7486
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7480
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7476
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7472
Thymidine kinase P0DTH5 KITH_HHV11 Human herpesvirus 1 2 0.7441
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7435
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7418
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7410
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7399
Dihydroorotate dehydrogenase (quinone), mitochondrial Q02127 PYRD_HUMAN Homo sapiens 3 0.7394
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7389
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7374
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7367
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7360
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 2 0.7355
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7353
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7352
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7351
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7344
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7339
Aldo-keto reductase family 1 member A1 P50578 AK1A1_PIG Sus scrofa 3 0.7333
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7329
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7327
Dicamba O-demethylase, oxygenase component Q5S3I3 DDMC_STEMA Stenotrophomonas maltophilia 2 0.7313
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7306
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 2 0.7298
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7292
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7292
Purine nucleoside phosphorylase, putative A2E7Y6 A2E7Y6_TRIVA Trichomonas vaginalis 3 0.7284
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 2 0.7279
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7275
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7274
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7263
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 2 0.7263
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7247
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7247
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7240
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7238
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7237
3',5'-cyclic-AMP phosphodiesterase 4B Q07343 PDE4B_HUMAN Homo sapiens 3 0.7236
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7227
Death-associated protein kinase 3 O43293 DAPK3_HUMAN Homo sapiens 2 0.7225
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7206
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7198
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7192
Formylmethanofuran--tetrahydromethanopterin formyltransferase Q49610 FTR_METKA Methanopyrus kandleri 3 0.7184
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7183
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7182
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7180
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7178
GMP reductase Q81JJ9 GUAC_BACAN Bacillus anthracis 2 0.7178
Kynurenine 3-monooxygenase P38169 KMO_YEAST Saccharomyces cerevisiae 2 0.7176
Plasma membrane ATPase Q42932 Q42932_NICPL Nicotiana plumbaginifolia 2 0.7172
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 2 0.7170
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 2 0.7169
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7161
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 2 0.7160
Acetylcholinesterase P22303 ACES_HUMAN Homo sapiens 3 0.7153
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7140
NADH:flavin oxidoreductase Sye1 Q8EEC8 Q8EEC8_SHEON Shewanella oneidensis 3 0.7138
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7117
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 3 0.7113
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7110
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic O96693 DXR_PLAFX Plasmodium falciparum 2 0.7106
histone deacetylase A5H660 A5H660_SCHMA Schistosoma mansoni 3 0.7105
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 Q9CCZ4 Y2640_MYCLE Mycobacterium leprae 3 0.7104
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Q9Y3Z3 SAMH1_HUMAN Homo sapiens 2 0.7097
4-chlorobenzoyl CoA ligase Q8GN86 Q8GN86_9BURK Alcaligenes sp. AL3007 2 0.7088
Dihydrofolate reductase P9WNX1 DYR_MYCTU Mycobacterium tuberculosis 3 0.7086
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7083
Adenine DNA glycosylase P83847 MUTY_GEOSE Geobacillus stearothermophilus 3 0.7083
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7083
3-dehydroquinate dehydratase P9WPX7 AROQ_MYCTU Mycobacterium tuberculosis 2 0.7080
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7077
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7073
Fructose-1,6-bisphosphatase 1 P00636 F16P1_PIG Sus scrofa 3 0.7070
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7060
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7059
Glycoside Hydrolase Family 13 Q65MI2 Q65MI2_BACLD Bacillus licheniformis 2 0.7054
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 2 0.7053
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7043
4-chlorobenzoyl CoA ligase Q8GN86 Q8GN86_9BURK Alcaligenes sp. AL3007 2 0.7040
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 2 0.7034
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7026
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 2 0.7023
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7022
Gamma-aminobutyric acid type B receptor subunit 1 Q9UBS5 GABR1_HUMAN Homo sapiens 2 0.7022
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7022
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7020
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7019
Aminopeptidase A2V759 A2V759_9BACL Aneurinibacillus sp. AM-1 3 0.7013
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7011
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7003

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