Canonical Smiles : C1=CC=C2C(=C1)C3=C(N2)C=NC=C3
Inchi Key : AIFRHYZBTHREPW-UHFFFAOYSA-N
IUPAC : 9H-pyrido[3,4-b]indole
Pubchem ID : 64961
Smiles : c1ccc2c(c1)[nH]c1cnccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 168.07
Volume : 179.318
Density : 0.937
nHA : 2
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 2
fChar : 0
nRig : 15
Flexibility : 0
Stereo Centers : 0
TPSA : 28.68
logS : -2.591
logP: 2.481
logD7.4 : 2.484
ABSORPTION
Caco-2 Permeability : -4.585
MDCK Permeability : 0.0000269976
Pgp-inhibitor : 0.006
Pgp-substrate : 0.008
HIA : 0.008
F20% : 0.925
F30% : 0.399
DISTRIBUTION
PPB : 0.87491
VD : 1.976
BBB Penetration : 0.966
Fu : 0.110385
METABOLISM
CYP 1A2 inhibitor : 0.995
CYP 1A2 substrate : 0.662
CYP 2C19 inhibitor : 0.795
CYP 2C19 substrate : 0.323
CYP 2C9 inhibitor : 0.268
CYP 2C9 substrate : 0.911
CYP 2D6 inhibitor : 0.875
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.906
CYP 3A4 substrate : 0.338
|
|
MEDICINAL CHEMISTRY
QED : 0.549
SAscore : 1.888
Fsp : 0
MCE-18 : 13
NPscore : -0.131
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 : 0.051
H-HT : 0.49
DILI : 0.934
AMES Toxicity : 0.497
Rat Oral Acute Toxicity : 0.963
FDAMDD : 0.863
Skin Sensitization : 0.908
Carcinogencity : 0.116
Eye Corrosion : 0.105
Eye Irritation : 0.991
Respiratory Toxicity : 0.99
Bioconcentration Factor : 1.291
IGC50 : 3.59
LC50FM : 4.185
LC50DM : 5.611
NR-AR : 0.087
NR-AR-LBD: 0.003
NR-AhR : 0.956
NR-Aromatase : 0.881
NR-ER : 0.173
NR-ER-LBD : 0.138
NR-PPAR-gamma : 0.005
SR-ARE : 0.645
SR-ATAD5 : 0.915
SR-HSE : 0.911
SR-MMP : 0.438
SR-p53 : 0.487
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.574
t1/2 : 0.666
|