Canonical Smiles : Cccccc=Ccc=Ccccccccc(=O)Occ(Co)O
Inchi Key : Wecglupzrhilct-Avqmffatsa-N
IUPAC : 2,3-Dihydroxypropyl (9E,12E)-Octadeca-9,12-Dienoate
Pubchem ID : 6256628
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.28
Volume : 399.024
Density : 0.888
nHA : 4
nHD : 2
nRot : 18
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 3
Flexibility : 6
Stereo Centers : 1
TPSA : 66.76
logS : -4.671
logP: 5.909
logD7.4 : 4.217
ABSORPTION
Caco-2 Permeability : -4.624
MDCK Permeability : 0.0000441144
Pgp-inhibitor : 0
Pgp-substrate : 0.825
HIA : 0.021
F20% : 0.009
F30% : 0.685
DISTRIBUTION
PPB : 0.96842
VD : 0.75
BBB Penetration : 0.186
Fu : 0.0238201
METABOLISM
CYP 1A2 inhibitor : 0.653
CYP 1A2 substrate : 0.133
CYP 2C19 inhibitor : 0.283
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.527
CYP 2C9 substrate : 0.897
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.074
CYP 3A4 inhibitor : 0.723
CYP 3A4 substrate : 0.069
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MEDICINAL CHEMISTRY
QED : 0.226
SAscore : 2.973
Fsp : 0.762
MCE-18 : 2
NPscore : 1.322
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.081
H-HT : 0.009
DILI : 0.01
AMES Toxicity : 0.207
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.012
Skin Sensitization : 0.963
Carcinogencity : 0.375
Eye Corrosion : 0.006
Eye Irritation : 0.095
Respiratory Toxicity : 0.293
Bioconcentration Factor : 0.746
IGC50 : 4.885
LC50FM : 4.677
LC50DM : 4.03
NR-AR : 0.647
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.754
NR-ER : 0.087
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.843
SR-ARE : 0.207
SR-ATAD5 : 0.004
SR-HSE : 0.873
SR-MMP : 0.436
SR-p53 : 0.167
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 : 10.556
t1/2 : 0.689
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