Canonical Smiles : CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C
Inchi Key : UWQYBLOHTQWSQD-UHFFFAOYSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 5481958
Smiles : CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 422.17
Volume : 441.663
Density : 0.956
nHA : 6
nHD : 4
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 0
TPSA : 111.13
logS : -2.649
logP: 6.207
logD7.4 : 3.582
ABSORPTION
Caco-2 Permeability : -5.003
MDCK Permeability : 0.0000127203
Pgp-inhibitor : 0.284
Pgp-substrate : 0.746
HIA : 0.03
F20% : 0.967
F30% : 0.966
DISTRIBUTION
PPB : 0.920869
VD : 0.773
BBB Penetration : 0.006
Fu : 0.0771125
METABOLISM
CYP 1A2 inhibitor : 0.867
CYP 1A2 substrate : 0.171
CYP 2C19 inhibitor : 0.931
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.853
CYP 2C9 substrate : 0.919
CYP 2D6 inhibitor : 0.844
CYP 2D6 substrate : 0.227
CYP 3A4 inhibitor : 0.273
CYP 3A4 substrate : 0.072
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 3.164
Fsp : 0.24
MCE-18 : 22
NPscore : 1.794
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 : 0.014
H-HT : 0.942
DILI : 0.974
AMES Toxicity : 0.674
Rat Oral Acute Toxicity : 0.21
FDAMDD : 0.121
Skin Sensitization : 0.822
Carcinogencity : 0.074
Eye Corrosion : 0.003
Eye Irritation : 0.737
Respiratory Toxicity : 0.198
Bioconcentration Factor : 1.141
IGC50 : 5.093
LC50FM : 6.501
LC50DM : 6.122
NR-AR : 0.016
NR-AR-LBD: 0.139
NR-AhR : 0.936
NR-Aromatase : 0.924
NR-ER : 0.954
NR-ER-LBD : 0.966
NR-PPAR-gamma : 0.969
SR-ARE : 0.852
SR-ATAD5 : 0.27
SR-HSE : 0.728
SR-MMP : 0.98
SR-p53 : 0.908
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 : 9.056
t1/2 : 0.616
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