Canonical Smiles : C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O
Inchi Key : GOMNOOKGLZYEJT-UHFFFAOYSA-N
IUPAC : 3-phenylchromen-4-one
Pubchem ID : 72304
Smiles : O=c1c(-c2ccccc2)coc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.07
Volume : 238.816
Density : 0.93
nHA : 2
nHD : 0
nRot : 1
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 30.21
logS : -3.95
logP: 3.448
logD7.4 : 3.078
ABSORPTION
Caco-2 Permeability : -4.537
MDCK Permeability : 0.0000237775
Pgp-inhibitor : 0.021
Pgp-substrate : 0.299
HIA : 0.003
F20% : 0.957
F30% : 0.913
DISTRIBUTION
PPB : 0.973668
VD : 0.913
BBB Penetration : 0.094
Fu : 0.0214822
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.413
CYP 2C19 inhibitor : 0.787
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.47
CYP 2C9 substrate : 0.701
CYP 2D6 inhibitor : 0.2
CYP 2D6 substrate : 0.6
CYP 3A4 inhibitor : 0.049
CYP 3A4 substrate : 0.177
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 1.691
Fsp : 0
MCE-18 : 14
NPscore : 0.295
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.086
H-HT : 0.047
DILI : 0.78
AMES Toxicity : 0.336
Rat Oral Acute Toxicity : 0.531
FDAMDD : 0.042
Skin Sensitization : 0.357
Carcinogencity : 0.695
Eye Corrosion : 0.071
Eye Irritation : 0.983
Respiratory Toxicity : 0.203
Bioconcentration Factor : 2.572
IGC50 : 4.343
LC50FM : 5.339
LC50DM : 5.969
NR-AR : 0.258
NR-AR-LBD: 0.044
NR-AhR : 0.861
NR-Aromatase : 0.093
NR-ER : 0.911
NR-ER-LBD : 0.597
NR-PPAR-gamma : 0.05
SR-ARE : 0.568
SR-ATAD5 : 0.928
SR-HSE : 0.073
SR-MMP : 0.373
SR-p53 : 0.287
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 : 2.404
t1/2 : 0.256
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