Canonical Smiles : CC(C)(CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O
Inchi Key : BWCOGZMVRBYAKY-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-3-[4-hydroxy-3-(3-hydroxy-3-methylbutyl)phenyl]chromen-4-one
Pubchem ID : 66728267
Smiles : CC(C)(O)CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 360.456
Density : 0.988
nHA : 6
nHD : 4
nRot : 4
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.222
Stereo Centers : 0
TPSA : 111.13
logS : -3.542
logP: 3.092
logD7.4 : 2.613
ABSORPTION
Caco-2 Permeability : -4.786
MDCK Permeability : 0.0000123326
Pgp-inhibitor : 0.007
Pgp-substrate : 0.73
HIA : 0.011
F20% : 0.495
F30% : 0.056
DISTRIBUTION
PPB : 0.972328
VD : 0.488
BBB Penetration : 0.011
Fu : 0.0191947
METABOLISM
CYP 1A2 inhibitor : 0.941
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.503
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.756
CYP 2C9 substrate : 0.914
CYP 2D6 inhibitor : 0.786
CYP 2D6 substrate : 0.632
CYP 3A4 inhibitor : 0.472
CYP 3A4 substrate : 0.112
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MEDICINAL CHEMISTRY
QED : 0.571
SAscore : 2.714
Fsp : 0.25
MCE-18 : 21
NPscore : 1.595
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 : 0.038
H-HT : 0.085
DILI : 0.148
AMES Toxicity : 0.197
Rat Oral Acute Toxicity : 0.187
FDAMDD : 0.45
Skin Sensitization : 0.919
Carcinogencity : 0.078
Eye Corrosion : 0.009
Eye Irritation : 0.925
Respiratory Toxicity : 0.039
Bioconcentration Factor : 1.158
IGC50 : 4.873
LC50FM : 5.178
LC50DM : 5.664
NR-AR : 0.04
NR-AR-LBD: 0.045
NR-AhR : 0.959
NR-Aromatase : 0.871
NR-ER : 0.951
NR-ER-LBD : 0.986
NR-PPAR-gamma : 0.932
SR-ARE : 0.888
SR-ATAD5 : 0.586
SR-HSE : 0.736
SR-MMP : 0.97
SR-p53 : 0.907
Acute/Aquatic Toxicity Rule : 2
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 : 6.696
t1/2 : 0.874
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