Canonical Smiles : C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
Inchi Key : TZBJGXHYKVUXJN-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 5280961
Smiles : O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.05
Volume : 265.186
Density : 1.018
nHA : 5
nHD : 3
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.056
Stereo Centers : 0
TPSA : 90.9
logS : -3.44
logP: 2.506
logD7.4 : 2.577
ABSORPTION
Caco-2 Permeability : -4.764
MDCK Permeability : 0.00000780367
Pgp-inhibitor : 0.007
Pgp-substrate : 0.693
HIA : 0.01
F20% : 0.863
F30% : 0.992
DISTRIBUTION
PPB : 0.975577
VD : 0.471
BBB Penetration : 0.02
Fu : 0.0208751
METABOLISM
CYP 1A2 inhibitor : 0.981
CYP 1A2 substrate : 0.132
CYP 2C19 inhibitor : 0.59
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.615
CYP 2C9 substrate : 0.935
CYP 2D6 inhibitor : 0.863
CYP 2D6 substrate : 0.716
CYP 3A4 inhibitor : 0.813
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.632
SAscore : 2.297
Fsp : 0
MCE-18 : 17
NPscore : 1.355
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 : 0.048
H-HT : 0.092
DILI : 0.51
AMES Toxicity : 0.206
Rat Oral Acute Toxicity : 0.322
FDAMDD : 0.201
Skin Sensitization : 0.926
Carcinogencity : 0.316
Eye Corrosion : 0.05
Eye Irritation : 0.962
Respiratory Toxicity : 0.087
Bioconcentration Factor : 1.033
IGC50 : 4.558
LC50FM : 5.275
LC50DM : 5.632
NR-AR : 0.1
NR-AR-LBD: 0.424
NR-AhR : 0.975
NR-Aromatase : 0.596
NR-ER : 0.985
NR-ER-LBD : 0.997
NR-PPAR-gamma : 0.854
SR-ARE : 0.912
SR-ATAD5 : 0.842
SR-HSE : 0.737
SR-MMP : 0.963
SR-p53 : 0.903
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 : 7.844
t1/2 : 0.876
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