Canonical Smiles : CCCCCCC=CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC=CCCCCCC
Inchi Key : DPQCZNIGGNJGTD-MVCBGFDASA-N
IUPAC : [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate
Pubchem ID : 46173943
Smiles : CCCCCCC=CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCCC=CCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 590.53
Volume : 690.419
Density : 0.855
nHA : 4
nHD : 0
nRot : 33
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 4
Flexibility : 8.25
Stereo Centers : 2
TPSA : 52.6
logS : -7.514
logP: 12.446
logD7.4 : 5.834
ABSORPTION
Caco-2 Permeability : -4.928
MDCK Permeability : 0.00000588706
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.006
F20% : 0.907
F30% : 0.992
DISTRIBUTION
PPB : 1.02748
VD : 3.54
BBB Penetration : 0.005
Fu : 0.0122279
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.121
CYP 2C19 inhibitor : 0.11
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.969
CYP 2D6 inhibitor : 0.086
CYP 2D6 substrate : 0.013
CYP 3A4 inhibitor : 0.302
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.046
SAscore : 3.322
Fsp : 0.842
MCE-18 : 4
NPscore : 0.526
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.194
H-HT : 0.026
DILI : 0.293
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.013
Skin Sensitization : 0.99
Carcinogencity : 0.064
Eye Corrosion : 0.917
Eye Irritation : 0.221
Respiratory Toxicity : 0.244
Bioconcentration Factor : 1.09
IGC50 : 6.252
LC50FM : 2.899
LC50DM : 6.278
NR-AR : 0.41
NR-AR-LBD: 0.006
NR-AhR : 0.001
NR-Aromatase : 0.253
NR-ER : 0.296
NR-ER-LBD : 0.075
NR-PPAR-gamma : 0.114
SR-ARE : 0.256
SR-ATAD5 : 0.001
SR-HSE : 0.702
SR-MMP : 0.064
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 0
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 : 5.121
t1/2 : 0.041
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