Canonical Smiles : CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC
Inchi Key : KRGDFVQWQJIMEK-RMKNXTFCSA-N
IUPAC : 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one
Pubchem ID : 5458461
Smiles : CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.19
Volume : 458.959
Density : 0.95
nHA : 6
nHD : 3
nRot : 6
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 0
TPSA : 100.13
logS : -3.042
logP: 6.321
logD7.4 : 3.935
ABSORPTION
Caco-2 Permeability : -4.933
MDCK Permeability : 0.0000142745
Pgp-inhibitor : 0.337
Pgp-substrate : 0.034
HIA : 0.022
F20% : 0.015
F30% : 0.206
DISTRIBUTION
PPB : 0.980782
VD : 0.623
BBB Penetration : 0.003
Fu : 0.0444759
METABOLISM
CYP 1A2 inhibitor : 0.74
CYP 1A2 substrate : 0.712
CYP 2C19 inhibitor : 0.916
CYP 2C19 substrate : 0.068
CYP 2C9 inhibitor : 0.902
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.857
CYP 2D6 substrate : 0.627
CYP 3A4 inhibitor : 0.472
CYP 3A4 substrate : 0.128
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MEDICINAL CHEMISTRY
QED : 0.425
SAscore : 3.191
Fsp : 0.269
MCE-18 : 22
NPscore : 1.981
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 : 0.032
H-HT : 0.861
DILI : 0.965
AMES Toxicity : 0.501
Rat Oral Acute Toxicity : 0.186
FDAMDD : 0.698
Skin Sensitization : 0.877
Carcinogencity : 0.225
Eye Corrosion : 0.003
Eye Irritation : 0.674
Respiratory Toxicity : 0.417
Bioconcentration Factor : 1.223
IGC50 : 5.052
LC50FM : 6.336
LC50DM : 6.293
NR-AR : 0.064
NR-AR-LBD: 0.346
NR-AhR : 0.965
NR-Aromatase : 0.937
NR-ER : 0.899
NR-ER-LBD : 0.888
NR-PPAR-gamma : 0.977
SR-ARE : 0.91
SR-ATAD5 : 0.822
SR-HSE : 0.848
SR-MMP : 0.968
SR-p53 : 0.981
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.99
t1/2 : 0.349
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