Canonical Smiles : CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Inchi Key : JIFOADIANOIMSK-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Pubchem ID : 5281419
Smiles : CC(C)CC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.18
Volume : 432.873
Density : 0.938
nHA : 5
nHD : 2
nRot : 6
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 0
TPSA : 87.74
logS : -4.174
logP: 6.386
logD7.4 : 3.896
ABSORPTION
Caco-2 Permeability : -4.766
MDCK Permeability : 0.0000168454
Pgp-inhibitor : 0.624
Pgp-substrate : 0.004
HIA : 0.02
F20% : 0.034
F30% : 0.796
DISTRIBUTION
PPB : 0.966794
VD : 0.549
BBB Penetration : 0.011
Fu : 0.0283586
METABOLISM
CYP 1A2 inhibitor : 0.376
CYP 1A2 substrate : 0.203
CYP 2C19 inhibitor : 0.844
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.847
CYP 2C9 substrate : 0.904
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.186
CYP 3A4 inhibitor : 0.128
CYP 3A4 substrate : 0.102
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MEDICINAL CHEMISTRY
QED : 0.316
SAscore : 2.78
Fsp : 0.28
MCE-18 : 21
NPscore : 1.537
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 : 0.011
H-HT : 0.863
DILI : 0.969
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.273
FDAMDD : 0.074
Skin Sensitization : 0.451
Carcinogencity : 0.263
Eye Corrosion : 0.003
Eye Irritation : 0.035
Respiratory Toxicity : 0.384
Bioconcentration Factor : 1.519
IGC50 : 4.826
LC50FM : 6.071
LC50DM : 6.303
NR-AR : 0.028
NR-AR-LBD: 0.358
NR-AhR : 0.919
NR-Aromatase : 0.674
NR-ER : 0.544
NR-ER-LBD : 0.566
NR-PPAR-gamma : 0.935
SR-ARE : 0.876
SR-ATAD5 : 0.265
SR-HSE : 0.717
SR-MMP : 0.954
SR-p53 : 0.969
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.378
t1/2 : 0.122
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