Canonical Smiles : Cc(=O)C1=Nc=Cc2=C1Nc3=Cc=Cc=C23
Inchi Key : Nxzsujkpvsdfnf-Uhfffaoysa-N
IUPAC : 1-(9H-Pyrido[3,4-B]Indol-1-Yl)Ethanone
Pubchem ID : 638667
Smiles : CC(=O)c1nccc2c1[nH]c1ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 210.08
Volume : 220.063
Density : 0.955
nHA : 3
nHD : 1
nRot : 1
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0.062
Stereo Centers : 0
TPSA : 45.75
logS : -3.2
logP: 2.297
logD7.4 : 2.198
ABSORPTION
Caco-2 Permeability : -4.88
MDCK Permeability : 0.0000180877
Pgp-inhibitor : 0.013
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.074
F30% : 0.054
DISTRIBUTION
PPB : 0.835005
VD : 1.183
BBB Penetration : 0.896
Fu : 0.119242
METABOLISM
CYP 1A2 inhibitor : 0.992
CYP 1A2 substrate : 0.856
CYP 2C19 inhibitor : 0.712
CYP 2C19 substrate : 0.271
CYP 2C9 inhibitor : 0.33
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.699
CYP 2D6 substrate : 0.729
CYP 3A4 inhibitor : 0.574
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.627
SAscore : 2.155
Fsp : 0.077
MCE-18 : 15
NPscore : 0.233
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.898
DILI : 0.968
AMES Toxicity : 0.474
Rat Oral Acute Toxicity : 0.974
FDAMDD : 0.791
Skin Sensitization : 0.78
Carcinogencity : 0.395
Eye Corrosion : 0.087
Eye Irritation : 0.982
Respiratory Toxicity : 0.987
Bioconcentration Factor : 0.551
IGC50 : 3.317
LC50FM : 3.984
LC50DM : 5.326
NR-AR : 0.011
NR-AR-LBD: 0.01
NR-AhR : 0.951
NR-Aromatase : 0.53
NR-ER : 0.119
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.349
SR-ARE : 0.563
SR-ATAD5 : 0.262
SR-HSE : 0.871
SR-MMP : 0.466
SR-p53 : 0.741
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 : 3.323
t1/2 : 0.403
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