Canonical Smiles : C1=Cc(=C(C=C1O)O)C2=Cc(=O)C3=C(C=C(C=C3O2)O)O
Inchi Key : Zsypipfqoqgyhh-Uhfffaoysa-N
IUPAC : 2-(2,4-Dihydroxyphenyl)-5,7-Dihydroxychromen-4-One
Pubchem ID : 5481970
Smiles : O=c1cc(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.05
Volume : 273.977
Density : 1.044
nHA : 6
nHD : 4
nRot : 1
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 111.13
logS : -3.583
logP: 2.885
logD7.4 : 2.478
ABSORPTION
Caco-2 Permeability : -5.008
MDCK Permeability : 0.00000997028
Pgp-inhibitor : 0.006
Pgp-substrate : 0.218
HIA : 0.025
F20% : 0.999
F30% : 1
DISTRIBUTION
PPB : 0.959844
VD : 0.533
BBB Penetration : 0.009
Fu : 0.0517106
METABOLISM
CYP 1A2 inhibitor : 0.984
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.234
CYP 2C19 substrate : 0.046
CYP 2C9 inhibitor : 0.631
CYP 2C9 substrate : 0.913
CYP 2D6 inhibitor : 0.697
CYP 2D6 substrate : 0.604
CYP 3A4 inhibitor : 0.797
CYP 3A4 substrate : 0.086
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MEDICINAL CHEMISTRY
QED : 0.546
SAscore : 2.513
Fsp : 0
MCE-18 : 18
NPscore : 1.429
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 : 0.115
H-HT : 0.074
DILI : 0.917
AMES Toxicity : 0.466
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.709
Skin Sensitization : 0.925
Carcinogencity : 0.044
Eye Corrosion : 0.009
Eye Irritation : 0.936
Respiratory Toxicity : 0.151
Bioconcentration Factor : 0.981
IGC50 : 4.385
LC50FM : 5.159
LC50DM : 5.255
NR-AR : 0.068
NR-AR-LBD: 0.274
NR-AhR : 0.982
NR-Aromatase : 0.904
NR-ER : 0.975
NR-ER-LBD : 0.997
NR-PPAR-gamma : 0.937
SR-ARE : 0.911
SR-ATAD5 : 0.706
SR-HSE : 0.874
SR-MMP : 0.98
SR-p53 : 0.896
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.637
t1/2 : 0.901
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