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Details of : Lignoceric Acid
Canonical Smiles : Cccccccccccccccccccccccc(=O)O
Inchi Key : Qzzgjdvwlfxdlk-Uhfffaoysa-N
IUPAC : Tetracosanoic Acid
Pubchem ID : 11197
Smiles : CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.37
Volume : 438.604
Density : 0.84
nHA : 2
nHD : 1
nRot : 22
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 22
Stereo Centers : 0
TPSA : 37.3
logS : -6.754
logP: 9.98
logD7.4 : 3.859
ABSORPTION
Caco-2 Permeability : -5.196
MDCK Permeability : 0.0000104229
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.258
F30% : 0.999
DISTRIBUTION
PPB : 0.98901
VD : 1.515
BBB Penetration : 0.007
Fu : 0.00684012
METABOLISM
CYP 1A2 inhibitor : 0.102
CYP 1A2 substrate : 0.155
CYP 2C19 inhibitor : 0.214
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.051
CYP 2C9 substrate : 0.995
CYP 2D6 inhibitor : 0.028
CYP 2D6 substrate : 0.026
CYP 3A4 inhibitor : 0.071
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.194
SAscore : 1.667
Fsp : 0.958
MCE-18 : 0
NPscore : 0.267
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 : 0.199
H-HT : 0.016
DILI : 0.062
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.012
FDAMDD : 0.013
Skin Sensitization : 0.957
Carcinogencity : 0.03
Eye Corrosion : 0.972
Eye Irritation : 0.923
Respiratory Toxicity : 0.843
Bioconcentration Factor : 1.497
IGC50 : 5.957
LC50FM : 4.19
LC50DM : 5.4
NR-AR : 0.116
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.11
NR-ER : 0.358
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.968
SR-ARE : 0.341
SR-ATAD5 : 0.001
SR-HSE : 0.555
SR-MMP : 0.13
SR-p53 : 0.024
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 : 2.761
t1/2 : 0.21
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