Canonical Smiles : Coc1=C(C=Cc(=C1)C=Cc(=O)Cc(=O)C=Cc2=Cc(=C(C=C2)O)Oc)O
Inchi Key : Vfldpwhfbuoddf-Fcxrpnkrsa-N
IUPAC : (1E,6E)-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione
Pubchem ID : 969516
Smiles : COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.13
Volume : 381.036
Density : 0.966
nHA : 6
nHD : 2
nRot : 8
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 16
Flexibility : 0.5
Stereo Centers : 0
TPSA : 93.06
logS : -3.921
logP: 2.742
logD7.4 : 2.82
ABSORPTION
Caco-2 Permeability : -4.834
MDCK Permeability : 0.0000163266
Pgp-inhibitor : 0.284
Pgp-substrate : 0.014
HIA : 0.06
F20% : 0.011
F30% : 0.171
DISTRIBUTION
PPB : 0.997995
VD : 0.369
BBB Penetration : 0.103
Fu : 0.0104929
METABOLISM
CYP 1A2 inhibitor : 0.593
CYP 1A2 substrate : 0.758
CYP 2C19 inhibitor : 0.287
CYP 2C19 substrate : 0.12
CYP 2C9 inhibitor : 0.661
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.674
CYP 3A4 substrate : 0.517
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MEDICINAL CHEMISTRY
QED : 0.548
SAscore : 2.426
Fsp : 0.143
MCE-18 : 14
NPscore : 0.722
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.214
H-HT : 0.475
DILI : 0.895
AMES Toxicity : 0.234
Rat Oral Acute Toxicity : 0.896
FDAMDD : 0.776
Skin Sensitization : 0.958
Carcinogencity : 0.706
Eye Corrosion : 0.007
Eye Irritation : 0.792
Respiratory Toxicity : 0.951
Bioconcentration Factor : 0.8
IGC50 : 5.077
LC50FM : 6.191
LC50DM : 5.194
NR-AR : 0.807
NR-AR-LBD: 0.787
NR-AhR : 0.596
NR-Aromatase : 0.619
NR-ER : 0.6
NR-ER-LBD : 0.624
NR-PPAR-gamma : 0.957
SR-ARE : 0.891
SR-ATAD5 : 0.647
SR-HSE : 0.884
SR-MMP : 0.871
SR-p53 : 0.906
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.839
t1/2 : 0.948
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