Canonical Smiles : Cc(=O)C1=Nc=C(C2=C1Nc3=Cc=Cc=C32)Oc
Inchi Key : Xujdmpjvpvpdfb-Uhfffaoysa-N
IUPAC : 1-(4-Methoxy-9H-Pyrido[3,4-B]Indol-1-Yl)Ethanone
Pubchem ID : 617627
Smiles : COc1cnc(C(C)=O)c2[nH]c3ccccc3c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.09
Volume : 246.15
Density : 0.975
nHA : 4
nHD : 1
nRot : 2
nRing : 3
Max Ring : 13
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.125
Stereo Centers : 0
TPSA : 54.98
logS : -3.125
logP: 2.362
logD7.4 : 2.285
ABSORPTION
Caco-2 Permeability : -4.883
MDCK Permeability : 0.0000138074
Pgp-inhibitor : 0.017
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.05
DISTRIBUTION
PPB : 0.855853
VD : 1.048
BBB Penetration : 0.884
Fu : 0.113789
METABOLISM
CYP 1A2 inhibitor : 0.991
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.812
CYP 2C19 substrate : 0.387
CYP 2C9 inhibitor : 0.694
CYP 2C9 substrate : 0.908
CYP 2D6 inhibitor : 0.733
CYP 2D6 substrate : 0.752
CYP 3A4 inhibitor : 0.668
CYP 3A4 substrate : 0.382
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MEDICINAL CHEMISTRY
QED : 0.701
SAscore : 2.308
Fsp : 0.143
MCE-18 : 16
NPscore : 0.277
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.787
DILI : 0.962
AMES Toxicity : 0.42
Rat Oral Acute Toxicity : 0.983
FDAMDD : 0.453
Skin Sensitization : 0.775
Carcinogencity : 0.675
Eye Corrosion : 0.176
Eye Irritation : 0.962
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.667
IGC50 : 3.199
LC50FM : 3.997
LC50DM : 5.38
NR-AR : 0.006
NR-AR-LBD: 0.015
NR-AhR : 0.971
NR-Aromatase : 0.21
NR-ER : 0.078
NR-ER-LBD : 0.058
NR-PPAR-gamma : 0.671
SR-ARE : 0.76
SR-ATAD5 : 0.199
SR-HSE : 0.65
SR-MMP : 0.592
SR-p53 : 0.857
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.711
t1/2 : 0.553
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