Canonical Smiles : C1=CC=C2C(=C1)C=CC(=O)O2
Inchi Key : ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
IUPAC : chromen-2-one
Pubchem ID : 323
Smiles : O=c1ccc2ccccc2o1
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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 : -2.019
logP: 1.672
logD7.4 : 1.506
ABSORPTION
Caco-2 Permeability : -4.582
MDCK Permeability : 0.0000210814
Pgp-inhibitor : 0.01
Pgp-substrate : 0.642
HIA : 0.005
F20% : 0.993
F30% : 0.998
DISTRIBUTION
PPB : 0.87262
VD : 0.833
BBB Penetration : 0.172
Fu : 0.122522
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.904
CYP 2C19 inhibitor : 0.564
CYP 2C19 substrate : 0.111
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.635
CYP 2D6 inhibitor : 0.212
CYP 2D6 substrate : 0.638
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.296
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MEDICINAL CHEMISTRY
QED : 0.53
SAscore : 1.672
Fsp : 0
MCE-18 : 9
NPscore : 0.234
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.165
H-HT : 0.102
DILI : 0.845
AMES Toxicity : 0.219
Rat Oral Acute Toxicity : 0.672
FDAMDD : 0.023
Skin Sensitization : 0.241
Carcinogencity : 0.892
Eye Corrosion : 0.77
Eye Irritation : 0.992
Respiratory Toxicity : 0.115
Bioconcentration Factor : 0.904
IGC50 : 3.361
LC50FM : 3.886
LC50DM : 4.656
NR-AR : 0.06
NR-AR-LBD: 0.011
NR-AhR : 0.068
NR-Aromatase : 0.012
NR-ER : 0.156
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.057
SR-ATAD5 : 0.046
SR-HSE : 0.133
SR-MMP : 0.022
SR-p53 : 0.06
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.851
t1/2 : 0.721
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