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Details of : Palmityl Laurate
Canonical Smiles : Ccccccccccccccccoc(=O)Ccccccccccc
Inchi Key : Vwokinhivgknrx-Uhfffaoysa-N
IUPAC : Hexadecyl Dodecanoate
Pubchem ID : 88709
Smiles : CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.43
Volume : 507.788
Density : 0.836
nHA : 2
nHD : 0
nRot : 26
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 26
Stereo Centers : 0
TPSA : 26.3
logS : -7.63
logP: 11.5
logD7.4 : 4.924
ABSORPTION
Caco-2 Permeability : -5.131
MDCK Permeability : 0.00000568591
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.562
F30% : 1
DISTRIBUTION
PPB : 0.978774
VD : 3.62
BBB Penetration : 0.01
Fu : 0.0107764
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.14
CYP 2C19 inhibitor : 0.148
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.956
CYP 2D6 inhibitor : 0.139
CYP 2D6 substrate : 0.015
CYP 3A4 inhibitor : 0.213
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.108
SAscore : 1.862
Fsp : 0.964
MCE-18 : 0
NPscore : 0.13
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.567
H-HT : 0.006
DILI : 0.372
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.011
Skin Sensitization : 0.975
Carcinogencity : 0.029
Eye Corrosion : 0.954
Eye Irritation : 0.925
Respiratory Toxicity : 0.701
Bioconcentration Factor : 1.125
IGC50 : 6.426
LC50FM : 4.631
LC50DM : 6.233
NR-AR : 0.085
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.095
NR-ER : 0.352
NR-ER-LBD : 0.113
NR-PPAR-gamma : 0.049
SR-ARE : 0.216
SR-ATAD5 : 0.005
SR-HSE : 0.353
SR-MMP : 0.005
SR-p53 : 0.004
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 : 4.908
t1/2 : 0.039
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