Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC=C(C=C2)O)O
Inchi Key : HJTVQHVGMGKONQ-LUZURFALSA-N
IUPAC : (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
Pubchem ID : 5469424
Smiles : COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 338.12
Volume : 354.95
Density : 0.953
nHA : 5
nHD : 2
nRot : 7
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 16
Flexibility : 0.438
Stereo Centers : 0
TPSA : 83.83
logS : -3.611
logP: 2.786
logD7.4 : 2.923
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.0000159651
Pgp-inhibitor : 0.176
Pgp-substrate : 0.024
HIA : 0.012
F20% : 0.002
F30% : 0.021
DISTRIBUTION
PPB : 1.00017
VD : 0.321
BBB Penetration : 0.139
Fu : 0.00545369
METABOLISM
CYP 1A2 inhibitor : 0.777
CYP 1A2 substrate : 0.117
CYP 2C19 inhibitor : 0.438
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.769
CYP 2C9 substrate : 0.945
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.881
CYP 3A4 inhibitor : 0.613
CYP 3A4 substrate : 0.39
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 2.363
Fsp : 0.1
MCE-18 : 13
NPscore : 0.93
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 : 0.217
H-HT : 0.418
DILI : 0.877
AMES Toxicity : 0.41
Rat Oral Acute Toxicity : 0.87
FDAMDD : 0.683
Skin Sensitization : 0.96
Carcinogencity : 0.611
Eye Corrosion : 0.008
Eye Irritation : 0.867
Respiratory Toxicity : 0.914
Bioconcentration Factor : 0.735
IGC50 : 5.182
LC50FM : 6.13
LC50DM : 4.934
NR-AR : 0.787
NR-AR-LBD: 0.864
NR-AhR : 0.41
NR-Aromatase : 0.573
NR-ER : 0.842
NR-ER-LBD : 0.861
NR-PPAR-gamma : 0.941
SR-ARE : 0.925
SR-ATAD5 : 0.603
SR-HSE : 0.9
SR-MMP : 0.924
SR-p53 : 0.908
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 : 14.79
t1/2 : 0.949
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