Canonical Smiles : CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O)C
Inchi Key : GMSCOVJGIHDCKG-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 129856120
Smiles : CC(C)=CCc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.12
Volume : 349.03
Density : 0.969
nHA : 5
nHD : 3
nRot : 3
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 90.9
logS : -3.317
logP: 4.584
logD7.4 : 3.106
ABSORPTION
Caco-2 Permeability : -4.858
MDCK Permeability : 0.000013458
Pgp-inhibitor : 0.011
Pgp-substrate : 0.7
HIA : 0.007
F20% : 0.886
F30% : 0.983
DISTRIBUTION
PPB : 0.978667
VD : 0.705
BBB Penetration : 0.015
Fu : 0.0328662
METABOLISM
CYP 1A2 inhibitor : 0.968
CYP 1A2 substrate : 0.158
CYP 2C19 inhibitor : 0.937
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.841
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.912
CYP 2D6 substrate : 0.535
CYP 3A4 inhibitor : 0.72
CYP 3A4 substrate : 0.098
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.651
Fsp : 0.15
MCE-18 : 19
NPscore : 1.835
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 : 0.021
H-HT : 0.552
DILI : 0.953
AMES Toxicity : 0.606
Rat Oral Acute Toxicity : 0.097
FDAMDD : 0.344
Skin Sensitization : 0.836
Carcinogencity : 0.189
Eye Corrosion : 0.005
Eye Irritation : 0.906
Respiratory Toxicity : 0.21
Bioconcentration Factor : 1.411
IGC50 : 5.059
LC50FM : 5.994
LC50DM : 5.779
NR-AR : 0.009
NR-AR-LBD: 0.343
NR-AhR : 0.957
NR-Aromatase : 0.94
NR-ER : 0.97
NR-ER-LBD : 0.981
NR-PPAR-gamma : 0.963
SR-ARE : 0.909
SR-ATAD5 : 0.687
SR-HSE : 0.788
SR-MMP : 0.979
SR-p53 : 0.941
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 : 7.681
t1/2 : 0.798
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