Canonical Smiles : CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C
Inchi Key : GGWMNTNDTRKETA-UHFFFAOYSA-N
IUPAC : 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Pubchem ID : 5319013
Smiles : COc1cc(O)c(-c2coc3cc(O)ccc3c2=O)c(OC)c1CC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.14
Volume : 392.412
Density : 0.974
nHA : 6
nHD : 2
nRot : 5
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 0
TPSA : 89.13
logS : -3.16
logP: 4.939
logD7.4 : 3.102
ABSORPTION
Caco-2 Permeability : -4.772
MDCK Permeability : 0.0000118101
Pgp-inhibitor : 0.053
Pgp-substrate : 0.154
HIA : 0.018
F20% : 0.252
F30% : 0.006
DISTRIBUTION
PPB : 0.902532
VD : 0.516
BBB Penetration : 0.008
Fu : 0.0992941
METABOLISM
CYP 1A2 inhibitor : 0.716
CYP 1A2 substrate : 0.876
CYP 2C19 inhibitor : 0.932
CYP 2C19 substrate : 0.084
CYP 2C9 inhibitor : 0.837
CYP 2C9 substrate : 0.941
CYP 2D6 inhibitor : 0.842
CYP 2D6 substrate : 0.821
CYP 3A4 inhibitor : 0.738
CYP 3A4 substrate : 0.188
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MEDICINAL CHEMISTRY
QED : 0.636
SAscore : 2.823
Fsp : 0.227
MCE-18 : 20
NPscore : 1.818
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 : 0.521
DILI : 0.633
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.316
FDAMDD : 0.311
Skin Sensitization : 0.506
Carcinogencity : 0.082
Eye Corrosion : 0.003
Eye Irritation : 0.451
Respiratory Toxicity : 0.287
Bioconcentration Factor : 1.528
IGC50 : 4.661
LC50FM : 6.325
LC50DM : 6.629
NR-AR : 0.051
NR-AR-LBD: 0.102
NR-AhR : 0.934
NR-Aromatase : 0.825
NR-ER : 0.892
NR-ER-LBD : 0.935
NR-PPAR-gamma : 0.912
SR-ARE : 0.886
SR-ATAD5 : 0.774
SR-HSE : 0.797
SR-MMP : 0.949
SR-p53 : 0.925
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.766
t1/2 : 0.312
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