Canonical Smiles : C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
Inchi Key : AOHCBEAZXHZMOR-ZDUSSCGKSA-N
IUPAC : (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
Pubchem ID : 442106
Smiles : C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.14
Volume : 259.979
Density : 0.947
nHA : 4
nHD : 1
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 1
TPSA : 55.92
logS : 0.322
logP: -2.079
logD7.4 : -0.998
ABSORPTION
Caco-2 Permeability : -5.505
MDCK Permeability : 0.0000137521
Pgp-inhibitor : 0.001
Pgp-substrate : 0.113
HIA : 0.739
F20% : 0.916
F30% : 0.635
DISTRIBUTION
PPB : 0.119969
VD : 0.817
BBB Penetration : 0.317
Fu : 0.847367
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.879
CYP 2C19 inhibitor : 0.035
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.815
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.794
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.057
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MEDICINAL CHEMISTRY
QED : 0.8
SAscore : 3.382
Fsp : 0.357
MCE-18 : 28
NPscore : 0.31
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 : 0.004
H-HT : 0.14
DILI : 0.014
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.444
FDAMDD : 0.862
Skin Sensitization : 0.028
Carcinogencity : 0.066
Eye Corrosion : 0.008
Eye Irritation : 0.141
Respiratory Toxicity : 0.03
Bioconcentration Factor : -0.119
IGC50 : 2.434
LC50FM : 3.883
LC50DM : 4.772
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.017
NR-Aromatase : 0.004
NR-ER : 0.188
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.035
SR-ATAD5 : 0.003
SR-HSE : 0.003
SR-MMP : 0.004
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.09
t1/2 : 0.943
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