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Details of : Lignoceric-Acid-Ester
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
Inchi Key : XUDJZDNUVZHSKZ-UHFFFAOYSA-N
IUPAC : methyl tetracosanoate
Pubchem ID : 75546
Smiles : CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 382.38
Volume : 455.9
Density : 0.839
nHA : 2
nHD : 0
nRot : 23
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 23
Stereo Centers : 0
TPSA : 26.3
logS : -7.346
logP: 10.468
logD7.4 : 4.657
ABSORPTION
Caco-2 Permeability : -5.103
MDCK Permeability : 0.0000067035
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.88
F30% : 1
DISTRIBUTION
PPB : 0.97063
VD : 3.814
BBB Penetration : 0.033
Fu : 0.0109544
METABOLISM
CYP 1A2 inhibitor : 0.08
CYP 1A2 substrate : 0.161
CYP 2C19 inhibitor : 0.18
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.057
CYP 2C9 substrate : 0.966
CYP 2D6 inhibitor : 0.211
CYP 2D6 substrate : 0.024
CYP 3A4 inhibitor : 0.229
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.138
SAscore : 1.76
Fsp : 0.96
MCE-18 : 0
NPscore : 0.178
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 : 0.526
H-HT : 0.019
DILI : 0.505
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.016
Skin Sensitization : 0.972
Carcinogencity : 0.03
Eye Corrosion : 0.945
Eye Irritation : 0.911
Respiratory Toxicity : 0.81
Bioconcentration Factor : 1.39
IGC50 : 6.194
LC50FM : 4.995
LC50DM : 6.04
NR-AR : 0.502
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.055
NR-ER : 0.352
NR-ER-LBD : 0.073
NR-PPAR-gamma : 0.09
SR-ARE : 0.195
SR-ATAD5 : 0.004
SR-HSE : 0.373
SR-MMP : 0.005
SR-p53 : 0.008
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 : 4.59
t1/2 : 0.067
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