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Details of : Behenic Acid
Canonical Smiles : Cccccccccccccccccccccc(=O)O
Inchi Key : Ukmsunontopoio-Uhfffaoysa-N
IUPAC : Docosanoic Acid
Pubchem ID : 8215
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 340.33
Volume : 404.012
Density : 0.842
nHA : 2
nHD : 1
nRot : 20
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 20
Stereo Centers : 0
TPSA : 37.3
logS : -6.555
logP: 9.198
logD7.4 : 3.75
ABSORPTION
Caco-2 Permeability : -5.14
MDCK Permeability : 0.0000137314
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.331
F30% : 0.998
DISTRIBUTION
PPB : 0.989746
VD : 1.13
BBB Penetration : 0.01
Fu : 0.0074633
METABOLISM
CYP 1A2 inhibitor : 0.141
CYP 1A2 substrate : 0.165
CYP 2C19 inhibitor : 0.242
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0.069
CYP 2C9 substrate : 0.994
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.031
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.229
SAscore : 1.663
Fsp : 0.955
MCE-18 : 0
NPscore : 0.289
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 : 0.14
H-HT : 0.018
DILI : 0.054
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.013
Skin Sensitization : 0.95
Carcinogencity : 0.035
Eye Corrosion : 0.973
Eye Irritation : 0.933
Respiratory Toxicity : 0.877
Bioconcentration Factor : 1.68
IGC50 : 5.759
LC50FM : 4.461
LC50DM : 5.183
NR-AR : 0.16
NR-AR-LBD: 0.002
NR-AhR : 0.012
NR-Aromatase : 0.107
NR-ER : 0.359
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.975
SR-ARE : 0.34
SR-ATAD5 : 0.002
SR-HSE : 0.499
SR-MMP : 0.175
SR-p53 : 0.03
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 : 2.648
t1/2 : 0.272
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