Canonical Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C
Inchi Key : BFPKTKVUPNVZLI-XUPYMNJSSA-N
IUPAC : 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
Pubchem ID : 131753066
Smiles : C=CCCCCCC1OC1CC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.39
Volume : 608.002
Density : 0.856
nHA : 3
nHD : 0
nRot : 24
nRing : 1
Max Ring : 3
nHet: 3
fChar : 0
nRig : 10
Flexibility : 2.4
Stereo Centers : 3
TPSA : 38.83
logS : -7.47
logP: 10.156
logD7.4 : 5.265
ABSORPTION
Caco-2 Permeability : -4.608
MDCK Permeability : 0.000020664
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.017
F20% : 0.083
F30% : 0.936
DISTRIBUTION
PPB : 1.05046
VD : 2.646
BBB Penetration : 0.004
Fu : 0.00353148
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.166
CYP 2C19 inhibitor : 0.686
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.455
CYP 2C9 substrate : 0.995
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.628
CYP 3A4 inhibitor : 0.723
CYP 3A4 substrate : 0.093
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MEDICINAL CHEMISTRY
QED : 0.044
SAscore : 4.471
Fsp : 0.629
MCE-18 : 14.491
NPscore : 1.794
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0
H-HT : 0.032
DILI : 0.864
AMES Toxicity : 0.659
Rat Oral Acute Toxicity : 0.306
FDAMDD : 0.459
Skin Sensitization : 0.964
Carcinogencity : 0.379
Eye Corrosion : 0.132
Eye Irritation : 0.824
Respiratory Toxicity : 0.787
Bioconcentration Factor : 1.801
IGC50 : 5.969
LC50FM : 7.969
LC50DM : 6.67
NR-AR : 0.003
NR-AR-LBD: 0.035
NR-AhR : 0.021
NR-Aromatase : 0.837
NR-ER : 0.282
NR-ER-LBD : 0.107
NR-PPAR-gamma : 0.407
SR-ARE : 0.899
SR-ATAD5 : 0.014
SR-HSE : 0.863
SR-MMP : 0.861
SR-p53 : 0.692
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 4
FAF-Drugs4 Rule : 5
EXCRETION
CL : 4.277
t1/2 : 0.013
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