Canonical Smiles : CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C
Inchi Key : KCUZCRLRQVRBBV-UHFFFAOYSA-N
IUPAC : 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
Pubchem ID : 5281789
Smiles : CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 357.82
Density : 0.99
nHA : 6
nHD : 4
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.158
Stereo Centers : 0
TPSA : 111.13
logS : -3.189
logP: 4.547
logD7.4 : 2.648
ABSORPTION
Caco-2 Permeability : -4.94
MDCK Permeability : 0.00000889033
Pgp-inhibitor : 0.013
Pgp-substrate : 0.659
HIA : 0.01
F20% : 0.958
F30% : 0.982
DISTRIBUTION
PPB : 0.968453
VD : 0.598
BBB Penetration : 0.004
Fu : 0.0354853
METABOLISM
CYP 1A2 inhibitor : 0.918
CYP 1A2 substrate : 0.174
CYP 2C19 inhibitor : 0.763
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.812
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.873
CYP 2D6 substrate : 0.351
CYP 3A4 inhibitor : 0.275
CYP 3A4 substrate : 0.076
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.875
Fsp : 0.15
MCE-18 : 20
NPscore : 2.064
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 : 0.027
H-HT : 0.298
DILI : 0.455
AMES Toxicity : 0.128
Rat Oral Acute Toxicity : 0.364
FDAMDD : 0.244
Skin Sensitization : 0.94
Carcinogencity : 0.091
Eye Corrosion : 0.004
Eye Irritation : 0.905
Respiratory Toxicity : 0.085
Bioconcentration Factor : 1.185
IGC50 : 4.68
LC50FM : 5.822
LC50DM : 6.398
NR-AR : 0.016
NR-AR-LBD: 0.177
NR-AhR : 0.963
NR-Aromatase : 0.847
NR-ER : 0.952
NR-ER-LBD : 0.98
NR-PPAR-gamma : 0.978
SR-ARE : 0.912
SR-ATAD5 : 0.575
SR-HSE : 0.882
SR-MMP : 0.969
SR-p53 : 0.939
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 : 8.418
t1/2 : 0.831
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