Canonical Smiles : C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O
Inchi Key : HUQKUJNSVHEHIH-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-4-phenylchromen-2-one
Pubchem ID : 5398649
Smiles : C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 254.06
Volume : 256.396
Density : 0.991
nHA : 4
nHD : 2
nRot : 1
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 70.67
logS : -3.272
logP: 2.917
logD7.4 : 2.887
ABSORPTION
Caco-2 Permeability : -4.875
MDCK Permeability : 0.0000130075
Pgp-inhibitor : 0.003
Pgp-substrate : 0.544
HIA : 0.01
F20% : 0.999
F30% : 1
DISTRIBUTION
PPB : 0.978144
VD : 0.477
BBB Penetration : 0.041
Fu : 0.0179364
METABOLISM
CYP 1A2 inhibitor : 0.985
CYP 1A2 substrate : 0.675
CYP 2C19 inhibitor : 0.652
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.592
CYP 2C9 substrate : 0.91
CYP 2D6 inhibitor : 0.876
CYP 2D6 substrate : 0.665
CYP 3A4 inhibitor : 0.703
CYP 3A4 substrate : 0.136
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 2.098
Fsp : 0
MCE-18 : 16
NPscore : 0.923
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.089
H-HT : 0.107
DILI : 0.783
AMES Toxicity : 0.245
Rat Oral Acute Toxicity : 0.07
FDAMDD : 0.515
Skin Sensitization : 0.905
Carcinogencity : 0.275
Eye Corrosion : 0.087
Eye Irritation : 0.974
Respiratory Toxicity : 0.283
Bioconcentration Factor : 1.089
IGC50 : 4.334
LC50FM : 4.847
LC50DM : 5.347
NR-AR : 0.012
NR-AR-LBD: 0.261
NR-AhR : 0.959
NR-Aromatase : 0.227
NR-ER : 0.823
NR-ER-LBD : 0.926
NR-PPAR-gamma : 0.965
SR-ARE : 0.921
SR-ATAD5 : 0.581
SR-HSE : 0.829
SR-MMP : 0.921
SR-p53 : 0.92
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.612
t1/2 : 0.836
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