Canonical Smiles : CNC(CC1=CNC2=CC=CC=C21)C(=O)O
Inchi Key : CZCIKBSVHDNIDH-NSHDSACASA-N
IUPAC : (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
Pubchem ID : 160511
Smiles : CNC(Cc1c[nH]c2ccccc12)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.11
Volume : 225.387
Density : 0.968
nHA : 4
nHD : 3
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 1
TPSA : 65.12
logS : -1.936
logP: -0.859
logD7.4 : 0.459
ABSORPTION
Caco-2 Permeability : -5.14
MDCK Permeability : 0.00000621609
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.173851
VD : 1.169
BBB Penetration : 0.419
Fu : 0.760963
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.298
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.839
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.797
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.726
SAscore : 2.374
Fsp : 0.25
MCE-18 : 22
NPscore : 0.356
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 : 0.078
H-HT : 0.222
DILI : 0.083
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.726
FDAMDD : 0.812
Skin Sensitization : 0.267
Carcinogencity : 0.115
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.304
Bioconcentration Factor : 0.182
IGC50 : 2.613
LC50FM : 3.272
LC50DM : 3.885
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.655
NR-Aromatase : 0.003
NR-ER : 0.085
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.032
SR-ATAD5 : 0.008
SR-HSE : 0.006
SR-MMP : 0.017
SR-p53 : 0.011
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 : 6.728
t1/2 : 0.883
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