Canonical Smiles : C1C2=Cc=Cc=C2C3=C1N=Cc=C3
Inchi Key : Pfwjfkbtibaasx-Uhfffaoysa-N
IUPAC : 9H-Indeno[2,1-B]Pyridine
Pubchem ID : 12226515
Smiles : c1ccc2c(c1)Cc1ncccc1-2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 167.07
Volume : 185.617
Density : 0.9
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 13
nHet: 1
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 12.89
logS : -2.952
logP: 2.734
logD7.4 : 2.588
ABSORPTION
Caco-2 Permeability : -4.499
MDCK Permeability : 0.0000368604
Pgp-inhibitor : 0.021
Pgp-substrate : 0.016
HIA : 0.004
F20% : 0.922
F30% : 0.017
DISTRIBUTION
PPB : 0.86086
VD : 2.004
BBB Penetration : 0.95
Fu : 0.0973424
METABOLISM
CYP 1A2 inhibitor : 0.794
CYP 1A2 substrate : 0.574
CYP 2C19 inhibitor : 0.725
CYP 2C19 substrate : 0.194
CYP 2C9 inhibitor : 0.302
CYP 2C9 substrate : 0.809
CYP 2D6 inhibitor : 0.065
CYP 2D6 substrate : 0.806
CYP 3A4 inhibitor : 0.147
CYP 3A4 substrate : 0.42
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MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 2.014
Fsp : 0.083
MCE-18 : 28
NPscore : -0.314
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 : 0.039
H-HT : 0.656
DILI : 0.916
AMES Toxicity : 0.845
Rat Oral Acute Toxicity : 0.137
FDAMDD : 0.222
Skin Sensitization : 0.134
Carcinogencity : 0.392
Eye Corrosion : 0.006
Eye Irritation : 0.703
Respiratory Toxicity : 0.887
Bioconcentration Factor : 1.44
IGC50 : 3.397
LC50FM : 4.222
LC50DM : 4.457
NR-AR : 0.335
NR-AR-LBD: 0.008
NR-AhR : 0.549
NR-Aromatase : 0.082
NR-ER : 0.578
NR-ER-LBD : 0.314
NR-PPAR-gamma : 0.811
SR-ARE : 0.301
SR-ATAD5 : 0.777
SR-HSE : 0.086
SR-MMP : 0.098
SR-p53 : 0.113
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.677
t1/2 : 0.443
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