Canonical Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4CC(C(C(C4O)O)O)CO)O
Inchi Key : ACDZACLWASKTRT-VQGUZFFKSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
Pubchem ID : 15959353
Smiles : COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2CC(CO)C(O)C(O)C2O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 476.13
Volume : 447.739
Density : 1.063
nHA : 11
nHD : 7
nRot : 5
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 190.28
logS : -4.021
logP: 0.469
logD7.4 : 1.453
ABSORPTION
Caco-2 Permeability : -6.002
MDCK Permeability : 0.0000151048
Pgp-inhibitor : 0.004
Pgp-substrate : 0.822
HIA : 0.762
F20% : 0.068
F30% : 0.986
DISTRIBUTION
PPB : 0.867155
VD : 1.014
BBB Penetration : 0.038
Fu : 0.137676
METABOLISM
CYP 1A2 inhibitor : 0.074
CYP 1A2 substrate : 0.122
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.7
CYP 2D6 inhibitor : 0.148
CYP 2D6 substrate : 0.225
CYP 3A4 inhibitor : 0.063
CYP 3A4 substrate : 0.068
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MEDICINAL CHEMISTRY
QED : 0.27
SAscore : 4.109
Fsp : 0.348
MCE-18 : 91.452
NPscore : 2.082
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.028
H-HT : 0.17
DILI : 0.972
AMES Toxicity : 0.533
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.218
Skin Sensitization : 0.072
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.034
Bioconcentration Factor : 0.892
IGC50 : 4.064
LC50FM : 4.576
LC50DM : 5.308
NR-AR : 0.566
NR-AR-LBD: 0.201
NR-AhR : 0.827
NR-Aromatase : 0.888
NR-ER : 0.336
NR-ER-LBD : 0.267
NR-PPAR-gamma : 0.907
SR-ARE : 0.274
SR-ATAD5 : 0.13
SR-HSE : 0.454
SR-MMP : 0.819
SR-p53 : 0.682
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.105
t1/2 : 0.842
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