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Details of : n-nonadecanyl-n-docos-11-enoate
Canonical Smiles : CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC=CCCCCCCCCCC
Inchi Key : LSNFIUOJCCBIOW-UHFFFAOYSA-N
IUPAC : nonadecyl docos-11-enoate
Pubchem ID : 129855407
Smiles : CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC=CCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 604.62
Volume : 729.999
Density : 0.828
nHA : 2
nHD : 0
nRot : 38
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 19
Stereo Centers : 0
TPSA : 26.3
logS : -8.375
logP: 16.099
logD7.4 : 5.69
ABSORPTION
Caco-2 Permeability : -5.415
MDCK Permeability : 0.00000162931
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.082
F30% : 1
DISTRIBUTION
PPB : 1.06215
VD : 5.811
BBB Penetration : 0
Fu : 0.00546371
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.983
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.006
CYP 3A4 inhibitor : 0.119
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.04
SAscore : 2.318
Fsp : 0.927
MCE-18 : 0
NPscore : 0.334
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 : 0.416
H-HT : 0.002
DILI : 0.178
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.003
FDAMDD : 0.015
Skin Sensitization : 0.992
Carcinogencity : 0.017
Eye Corrosion : 0.967
Eye Irritation : 0.912
Respiratory Toxicity : 0.142
Bioconcentration Factor : 0.455
IGC50 : 7.41
LC50FM : 3.151
LC50DM : 6.506
NR-AR : 0.019
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.058
NR-ER : 0.328
NR-ER-LBD : 0.153
NR-PPAR-gamma : 0.022
SR-ARE : 0.227
SR-ATAD5 : 0.001
SR-HSE : 0.645
SR-MMP : 0.004
SR-p53 : 0.001
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 : 4.531
t1/2 : 0.004
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