Canonical Smiles : CC(C)C(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Inchi Key : IWUNXYBEJCJQHB-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one
Pubchem ID : 5277586
Smiles : CC(C)C(=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 : 392.16
Volume : 415.577
Density : 0.944
nHA : 5
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 0
TPSA : 87.74
logS : -4.287
logP: 5.859
logD7.4 : 3.518
ABSORPTION
Caco-2 Permeability : -4.787
MDCK Permeability : 0.0000158877
Pgp-inhibitor : 0.576
Pgp-substrate : 0.01
HIA : 0.016
F20% : 0.024
F30% : 0.703
DISTRIBUTION
PPB : 0.968371
VD : 0.431
BBB Penetration : 0.007
Fu : 0.0325718
METABOLISM
CYP 1A2 inhibitor : 0.693
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.791
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.847
CYP 2C9 substrate : 0.82
CYP 2D6 inhibitor : 0.103
CYP 2D6 substrate : 0.243
CYP 3A4 inhibitor : 0.184
CYP 3A4 substrate : 0.151
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MEDICINAL CHEMISTRY
QED : 0.353
SAscore : 2.771
Fsp : 0.25
MCE-18 : 21
NPscore : 1.618
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 : 0.016
H-HT : 0.889
DILI : 0.968
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.242
FDAMDD : 0.043
Skin Sensitization : 0.361
Carcinogencity : 0.181
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.532
Bioconcentration Factor : 1.474
IGC50 : 4.621
LC50FM : 5.859
LC50DM : 6.313
NR-AR : 0.093
NR-AR-LBD: 0.374
NR-AhR : 0.915
NR-Aromatase : 0.743
NR-ER : 0.474
NR-ER-LBD : 0.597
NR-PPAR-gamma : 0.928
SR-ARE : 0.871
SR-ATAD5 : 0.135
SR-HSE : 0.761
SR-MMP : 0.954
SR-p53 : 0.964
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 : 5.479
t1/2 : 0.105
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