Canonical Smiles : Cc=C(C=O)C(Cc=O)Cc(=O)Occc1=Cc(=C(C=C1)O)O
Inchi Key : Xlpxupozuygvpd-Xnjykopjsa-N
IUPAC : 2-(3,4-Dihydroxyphenyl)Ethyl (Z)-4-Formyl-3-(2-Oxoethyl)Hex-4-Enoate
Pubchem ID : 18684078
Smiles : CC=C(C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.13
Volume : 328.318
Density : 0.975
nHA : 6
nHD : 2
nRot : 10
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 10
Flexibility : 1
Stereo Centers : 1
TPSA : 100.9
logS : -1.979
logP: 0.963
logD7.4 : 1.212
ABSORPTION
Caco-2 Permeability : -4.647
MDCK Permeability : 0.0000168953
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.542
F20% : 0.044
F30% : 0.378
DISTRIBUTION
PPB : 0.6361
VD : 0.755
BBB Penetration : 0.026
Fu : 0.456592
METABOLISM
CYP 1A2 inhibitor : 0.204
CYP 1A2 substrate : 0.095
CYP 2C19 inhibitor : 0.2
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.148
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.284
CYP 2D6 substrate : 0.23
CYP 3A4 inhibitor : 0.438
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.312
SAscore : 3.52
Fsp : 0.353
MCE-18 : 18
NPscore : 1.659
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.189
DILI : 0.056
AMES Toxicity : 0.332
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.718
Skin Sensitization : 0.953
Carcinogencity : 0.732
Eye Corrosion : 0.962
Eye Irritation : 0.945
Respiratory Toxicity : 0.793
Bioconcentration Factor : 0.544
IGC50 : 3.831
LC50FM : 4.743
LC50DM : 5.166
NR-AR : 0.018
NR-AR-LBD: 0.291
NR-AhR : 0.523
NR-Aromatase : 0.369
NR-ER : 0.518
NR-ER-LBD : 0.579
NR-PPAR-gamma : 0.94
SR-ARE : 0.705
SR-ATAD5 : 0.327
SR-HSE : 0.346
SR-MMP : 0.803
SR-p53 : 0.922
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 14.437
t1/2 : 0.942
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