Canonical Smiles : CCCCCCCCCCCC(CC(C=CCCCCCCCC(=O)O)O)O
Inchi Key : AKVZFALHMAASOY-KNTRCKAVSA-N
IUPAC : (E)-11,13-dihydroxytetracos-9-enoic acid
Pubchem ID : 52921865
Smiles : CCCCCCCCCCCC(O)CC(O)C=CCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.34
Volume : 453.548
Density : 0.878
nHA : 4
nHD : 3
nRot : 21
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 10.5
Stereo Centers : 2
TPSA : 77.76
logS : -3.933
logP: 6.863
logD7.4 : 3.069
ABSORPTION
Caco-2 Permeability : -5.231
MDCK Permeability : 0.0000406872
Pgp-inhibitor : 0
Pgp-substrate : 0.02
HIA : 0.132
F20% : 0.912
F30% : 0.897
DISTRIBUTION
PPB : 0.983643
VD : 0.759
BBB Penetration : 0.073
Fu : 0.0109301
METABOLISM
CYP 1A2 inhibitor : 0.104
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.08
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.18
CYP 2C9 substrate : 0.995
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.046
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.155
SAscore : 3.122
Fsp : 0.875
MCE-18 : 3
NPscore : 1.314
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.033
DILI : 0.009
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.166
Skin Sensitization : 0.945
Carcinogencity : 0.048
Eye Corrosion : 0.02
Eye Irritation : 0.766
Respiratory Toxicity : 0.59
Bioconcentration Factor : 1.048
IGC50 : 5.355
LC50FM : 3.853
LC50DM : 4.695
NR-AR : 0.095
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.165
NR-ER : 0.221
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.984
SR-ARE : 0.302
SR-ATAD5 : 0.002
SR-HSE : 0.577
SR-MMP : 0.796
SR-p53 : 0.28
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.667
t1/2 : 0.575
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