Canonical Smiles : C1=Cc(=Cc=C1C=Cc(=O)Cc(=O)C=Cc2=Cc=C(C=C2)O)O
Inchi Key : Prebvfjicnpekm-Ydwxautnsa-N
IUPAC : (1E,6E)-1,7-Bis(4-Hydroxyphenyl)Hepta-1,6-Diene-3,5-Dione
Pubchem ID : 5315472
Smiles : O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.1
Volume : 328.864
Density : 0.937
nHA : 4
nHD : 2
nRot : 6
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.375
Stereo Centers : 0
TPSA : 74.6
logS : -3.427
logP: 2.847
logD7.4 : 2.917
ABSORPTION
Caco-2 Permeability : -4.715
MDCK Permeability : 0.0000156594
Pgp-inhibitor : 0.174
Pgp-substrate : 0.076
HIA : 0.017
F20% : 0.001
F30% : 0.008
DISTRIBUTION
PPB : 0.992865
VD : 0.311
BBB Penetration : 0.107
Fu : 0.00584478
METABOLISM
CYP 1A2 inhibitor : 0.819
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.57
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.774
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.879
CYP 3A4 inhibitor : 0.583
CYP 3A4 substrate : 0.299
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MEDICINAL CHEMISTRY
QED : 0.634
SAscore : 2.301
Fsp : 0.053
MCE-18 : 12
NPscore : 0.723
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.23
H-HT : 0.391
DILI : 0.843
AMES Toxicity : 0.613
Rat Oral Acute Toxicity : 0.834
FDAMDD : 0.336
Skin Sensitization : 0.967
Carcinogencity : 0.457
Eye Corrosion : 0.01
Eye Irritation : 0.92
Respiratory Toxicity : 0.843
Bioconcentration Factor : 0.673
IGC50 : 5.279
LC50FM : 6.05
LC50DM : 4.787
NR-AR : 0.596
NR-AR-LBD: 0.882
NR-AhR : 0.162
NR-Aromatase : 0.43
NR-ER : 0.958
NR-ER-LBD : 0.955
NR-PPAR-gamma : 0.863
SR-ARE : 0.952
SR-ATAD5 : 0.578
SR-HSE : 0.893
SR-MMP : 0.958
SR-p53 : 0.907
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.98
t1/2 : 0.941
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