Canonical Smiles : CC(C1C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
Inchi Key : FFFIPDPCGREKEW-UHFFFAOYSA-N
IUPAC : 3-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Pubchem ID : 14078178
Smiles : CC(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 5
TPSA : 170.05
logS : -4.056
logP: 1.276
logD7.4 : 1.859
ABSORPTION
Caco-2 Permeability : -6.01
MDCK Permeability : 0.00000852967
Pgp-inhibitor : 0.003
Pgp-substrate : 0.724
HIA : 0.31
F20% : 0.021
F30% : 0.991
DISTRIBUTION
PPB : 0.913168
VD : 0.919
BBB Penetration : 0.016
Fu : 0.0832296
METABOLISM
CYP 1A2 inhibitor : 0.1
CYP 1A2 substrate : 0.059
CYP 2C19 inhibitor : 0.025
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.812
CYP 2D6 inhibitor : 0.296
CYP 2D6 substrate : 0.217
CYP 3A4 inhibitor : 0.103
CYP 3A4 substrate : 0.034
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MEDICINAL CHEMISTRY
QED : 0.346
SAscore : 3.975
Fsp : 0.286
MCE-18 : 85.704
NPscore : 2.003
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.112
DILI : 0.976
AMES Toxicity : 0.753
Rat Oral Acute Toxicity : 0.114
FDAMDD : 0.038
Skin Sensitization : 0.06
Carcinogencity : 0.245
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.807
IGC50 : 4.111
LC50FM : 5.044
LC50DM : 5.315
NR-AR : 0.094
NR-AR-LBD: 0.519
NR-AhR : 0.931
NR-Aromatase : 0.949
NR-ER : 0.585
NR-ER-LBD : 0.853
NR-PPAR-gamma : 0.956
SR-ARE : 0.663
SR-ATAD5 : 0.268
SR-HSE : 0.391
SR-MMP : 0.902
SR-p53 : 0.882
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.43
t1/2 : 0.731
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