Canonical Smiles : COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Inchi Key : HRGUSFBJBOKSML-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
Pubchem ID : 5281702
Smiles : COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 330.07
Volume : 317.359
Density : 1.04
nHA : 7
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 0
TPSA : 109.36
logS : -3.786
logP: 3.063
logD7.4 : 2.501
ABSORPTION
Caco-2 Permeability : -4.97
MDCK Permeability : 0.0000131104
Pgp-inhibitor : 0.016
Pgp-substrate : 0.93
HIA : 0.158
F20% : 0.218
F30% : 0.991
DISTRIBUTION
PPB : 0.914776
VD : 0.777
BBB Penetration : 0.004
Fu : 0.131118
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.187
CYP 2C19 substrate : 0.063
CYP 2C9 inhibitor : 0.636
CYP 2C9 substrate : 0.866
CYP 2D6 inhibitor : 0.507
CYP 2D6 substrate : 0.866
CYP 3A4 inhibitor : 0.574
CYP 3A4 substrate : 0.163
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MEDICINAL CHEMISTRY
QED : 0.677
SAscore : 2.43
Fsp : 0.118
MCE-18 : 19
NPscore : 1.328
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.117
H-HT : 0.074
DILI : 0.757
AMES Toxicity : 0.323
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.802
Skin Sensitization : 0.92
Carcinogencity : 0.025
Eye Corrosion : 0.007
Eye Irritation : 0.895
Respiratory Toxicity : 0.365
Bioconcentration Factor : 1.122
IGC50 : 4.227
LC50FM : 4.87
LC50DM : 6.108
NR-AR : 0.012
NR-AR-LBD: 0.118
NR-AhR : 0.975
NR-Aromatase : 0.885
NR-ER : 0.837
NR-ER-LBD : 0.937
NR-PPAR-gamma : 0.964
SR-ARE : 0.884
SR-ATAD5 : 0.876
SR-HSE : 0.761
SR-MMP : 0.955
SR-p53 : 0.956
Acute/Aquatic Toxicity Rule : 0
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 : 6.626
t1/2 : 0.899
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