Canonical Smiles : CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC
Inchi Key : BXNJHAXVSOCGBA-UHFFFAOYSA-N
IUPAC : 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
Pubchem ID : 5280953
Smiles : COc1ccc2c(c1)[nH]c1c(C)nccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 212.09
Volume : 222.7
Density : 0.952
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 15
Flexibility : 0.067
Stereo Centers : 0
TPSA : 37.91
logS : -2.777
logP: 2.888
logD7.4 : 2.765
ABSORPTION
Caco-2 Permeability : -4.821
MDCK Permeability : 0.0000143464
Pgp-inhibitor : 0.005
Pgp-substrate : 0.089
HIA : 0.004
F20% : 0.158
F30% : 0.265
DISTRIBUTION
PPB : 0.888876
VD : 1.116
BBB Penetration : 0.889
Fu : 0.0989055
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.964
CYP 2C19 inhibitor : 0.737
CYP 2C19 substrate : 0.699
CYP 2C9 inhibitor : 0.187
CYP 2C9 substrate : 0.923
CYP 2D6 inhibitor : 0.872
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.757
CYP 3A4 substrate : 0.495
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MEDICINAL CHEMISTRY
QED : 0.673
SAscore : 2.13
Fsp : 0.154
MCE-18 : 15
NPscore : 0.286
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.871
DILI : 0.942
AMES Toxicity : 0.907
Rat Oral Acute Toxicity : 0.961
FDAMDD : 0.905
Skin Sensitization : 0.61
Carcinogencity : 0.775
Eye Corrosion : 0.034
Eye Irritation : 0.958
Respiratory Toxicity : 0.983
Bioconcentration Factor : 1.198
IGC50 : 3.951
LC50FM : 4.147
LC50DM : 5.692
NR-AR : 0.035
NR-AR-LBD: 0.005
NR-AhR : 0.957
NR-Aromatase : 0.759
NR-ER : 0.099
NR-ER-LBD : 0.178
NR-PPAR-gamma : 0.014
SR-ARE : 0.76
SR-ATAD5 : 0.765
SR-HSE : 0.888
SR-MMP : 0.554
SR-p53 : 0.751
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 : 5.173
t1/2 : 0.379
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