Canonical Smiles : CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
Inchi Key : MGQITZGZKLABCX-QGLGPCELSA-N
IUPAC : 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9Z,12Z)-octadeca-9,12-dienoate
Pubchem ID : 101663293
Smiles : CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 522.41
Volume : 610.638
Density : 0.856
nHA : 3
nHD : 0
nRot : 24
nRing : 1
Max Ring : 3
nHet: 3
fChar : 0
nRig : 9
Flexibility : 2.667
Stereo Centers : 3
TPSA : 38.83
logS : -7.576
logP: 10.535
logD7.4 : 5.439
ABSORPTION
Caco-2 Permeability : -4.564
MDCK Permeability : 0.0000170854
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.015
F20% : 0.032
F30% : 0.901
DISTRIBUTION
PPB : 1.05786
VD : 2.81
BBB Penetration : 0.008
Fu : 0.00401122
METABOLISM
CYP 1A2 inhibitor : 0.082
CYP 1A2 substrate : 0.172
CYP 2C19 inhibitor : 0.64
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.294
CYP 2C9 substrate : 0.995
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.127
CYP 3A4 inhibitor : 0.436
CYP 3A4 substrate : 0.071
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MEDICINAL CHEMISTRY
QED : 0.044
SAscore : 4.357
Fsp : 0.686
MCE-18 : 14.475
NPscore : 1.74
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 : 0.001
H-HT : 0.047
DILI : 0.926
AMES Toxicity : 0.608
Rat Oral Acute Toxicity : 0.499
FDAMDD : 0.461
Skin Sensitization : 0.957
Carcinogencity : 0.264
Eye Corrosion : 0.121
Eye Irritation : 0.804
Respiratory Toxicity : 0.836
Bioconcentration Factor : 1.509
IGC50 : 6.125
LC50FM : 8.261
LC50DM : 6.717
NR-AR : 0.004
NR-AR-LBD: 0.017
NR-AhR : 0.018
NR-Aromatase : 0.876
NR-ER : 0.27
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.333
SR-ARE : 0.878
SR-ATAD5 : 0.01
SR-HSE : 0.831
SR-MMP : 0.873
SR-p53 : 0.59
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 : 4.468
t1/2 : 0.011
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