Canonical Smiles : C1=Cc=C2C(=C1)C=Cn2
Inchi Key : Sikjaqjrhwyjai-Uhfffaoysa-N
IUPAC : 1H-Indole
Pubchem ID : 798
Smiles : c1ccc2[nH]ccc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 117.06
Volume : 130.262
Density : 0.899
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 10
Flexibility : 0
Stereo Centers : 0
TPSA : 15.79
logS : -2.151
logP: 2.292
logD7.4 : 2.443
ABSORPTION
Caco-2 Permeability : -4.259
MDCK Permeability : 0.000022485
Pgp-inhibitor : 0.001
Pgp-substrate : 0.012
HIA : 0.005
F20% : 0.881
F30% : 0.468
DISTRIBUTION
PPB : 0.863175
VD : 1.902
BBB Penetration : 0.737
Fu : 0.16502
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.805
CYP 2C19 inhibitor : 0.789
CYP 2C19 substrate : 0.302
CYP 2C9 inhibitor : 0.146
CYP 2C9 substrate : 0.811
CYP 2D6 inhibitor : 0.335
CYP 2D6 substrate : 0.854
CYP 3A4 inhibitor : 0.078
CYP 3A4 substrate : 0.207
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MEDICINAL CHEMISTRY
QED : 0.544
SAscore : 1.74
Fsp : 0
MCE-18 : 8
NPscore : -0.407
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.178
DILI : 0.406
AMES Toxicity : 0.311
Rat Oral Acute Toxicity : 0.844
FDAMDD : 0.219
Skin Sensitization : 0.633
Carcinogencity : 0.408
Eye Corrosion : 0.844
Eye Irritation : 0.994
Respiratory Toxicity : 0.983
Bioconcentration Factor : 0.934
IGC50 : 3.124
LC50FM : 3.922
LC50DM : 5.328
NR-AR : 0.009
NR-AR-LBD: 0.002
NR-AhR : 0.81
NR-Aromatase : 0.491
NR-ER : 0.287
NR-ER-LBD : 0.075
NR-PPAR-gamma : 0.003
SR-ARE : 0.045
SR-ATAD5 : 0.166
SR-HSE : 0.74
SR-MMP : 0.102
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 : 11.189
t1/2 : 0.794
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