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Details of : Octadecanoic acid (Stearic acid)
Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)O
Inchi Key : QIQXTHQIDYTFRH-UHFFFAOYSA-N
IUPAC : octadecanoic acid
Pubchem ID : 5281
Smiles : CCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.27
Volume : 334.828
Density : 0.849
nHA : 2
nHD : 1
nRot : 16
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 16
Stereo Centers : 0
TPSA : 37.3
logS : -5.879
logP: 7.571
logD7.4 : 3.449
ABSORPTION
Caco-2 Permeability : -5.068
MDCK Permeability : 0.0000209056
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.005
F20% : 0.541
F30% : 0.994
DISTRIBUTION
PPB : 0.992179
VD : 0.752
BBB Penetration : 0.029
Fu : 0.00894331
METABOLISM
CYP 1A2 inhibitor : 0.276
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.272
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.991
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.044
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.336
SAscore : 1.674
Fsp : 0.944
MCE-18 : 0
NPscore : 0.347
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 : 0.074
H-HT : 0.023
DILI : 0.043
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.014
Skin Sensitization : 0.928
Carcinogencity : 0.05
Eye Corrosion : 0.976
Eye Irritation : 0.966
Respiratory Toxicity : 0.901
Bioconcentration Factor : 1.915
IGC50 : 5.357
LC50FM : 5.011
LC50DM : 4.605
NR-AR : 0.304
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.065
NR-ER : 0.341
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.98
SR-ARE : 0.279
SR-ATAD5 : 0.003
SR-HSE : 0.296
SR-MMP : 0.23
SR-p53 : 0.032
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 : 2.425
t1/2 : 0.476
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