Canonical Smiles : C1=CC=C2C(=C1)C(=O)C=CO2
Inchi Key : OTAFHZMPRISVEM-UHFFFAOYSA-N
IUPAC : chromen-4-one
Pubchem ID : 10286
Smiles : O=c1ccoc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.04
Volume : 151.506
Density : 0.964
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 30.21
logS : -2.07
logP: 1.683
logD7.4 : 1.538
ABSORPTION
Caco-2 Permeability : -4.365
MDCK Permeability : 0.000029263
Pgp-inhibitor : 0.001
Pgp-substrate : 0.204
HIA : 0.007
F20% : 0.807
F30% : 0.701
DISTRIBUTION
PPB : 0.88433
VD : 1.213
BBB Penetration : 0.185
Fu : 0.170103
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.867
CYP 2C19 inhibitor : 0.731
CYP 2C19 substrate : 0.446
CYP 2C9 inhibitor : 0.133
CYP 2C9 substrate : 0.646
CYP 2D6 inhibitor : 0.053
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.257
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 1.888
Fsp : 0
MCE-18 : 9
NPscore : 0.394
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 : 0.161
H-HT : 0.043
DILI : 0.636
AMES Toxicity : 0.468
Rat Oral Acute Toxicity : 0.805
FDAMDD : 0.029
Skin Sensitization : 0.302
Carcinogencity : 0.843
Eye Corrosion : 0.747
Eye Irritation : 0.994
Respiratory Toxicity : 0.963
Bioconcentration Factor : 1.015
IGC50 : 3.45
LC50FM : 4.015
LC50DM : 4.944
NR-AR : 0.043
NR-AR-LBD: 0.014
NR-AhR : 0.391
NR-Aromatase : 0.149
NR-ER : 0.427
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.006
SR-ARE : 0.086
SR-ATAD5 : 0.3
SR-HSE : 0.752
SR-MMP : 0.063
SR-p53 : 0.052
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.739
t1/2 : 0.669
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