Canonical Smiles : C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Inchi Key : QIVBCDIJIAJPQS-VIFPVBQESA-N
IUPAC : (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
Pubchem ID : 6305
Smiles : NC(Cc1c[nH]c2ccccc12)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.09
Volume : 208.091
Density : 0.981
nHA : 4
nHD : 4
nRot : 3
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.273
Stereo Centers : 1
TPSA : 79.11
logS : -1.764
logP: -1.234
logD7.4 : 0.069
ABSORPTION
Caco-2 Permeability : -5.166
MDCK Permeability : 0.000017991
Pgp-inhibitor : 0
Pgp-substrate : 0.101
HIA : 0.01
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.336124
VD : 0.356
BBB Penetration : 0.765
Fu : 0.708301
METABOLISM
CYP 1A2 inhibitor : 0.126
CYP 1A2 substrate : 0.079
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.659
CYP 2D6 inhibitor : 0.089
CYP 2D6 substrate : 0.549
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.058
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MEDICINAL CHEMISTRY
QED : 0.701
SAscore : 2.301
Fsp : 0.182
MCE-18 : 22
NPscore : 0.392
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.085
DILI : 0.023
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.871
FDAMDD : 0.059
Skin Sensitization : 0.372
Carcinogencity : 0.111
Eye Corrosion : 0.005
Eye Irritation : 0.072
Respiratory Toxicity : 0.243
Bioconcentration Factor : 0.243
IGC50 : 2.625
LC50FM : 3.202
LC50DM : 3.973
NR-AR : 0.027
NR-AR-LBD: 0.003
NR-AhR : 0.896
NR-Aromatase : 0.048
NR-ER : 0.054
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.015
SR-ARE : 0.041
SR-ATAD5 : 0.01
SR-HSE : 0.009
SR-MMP : 0.019
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.879
t1/2 : 0.873
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