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Details of : Icosanoic acid
Canonical Smiles : CCCCCCCCCCCCCCCCCCCC(=O)O
Inchi Key : VKOBVWXKNCXXDE-UHFFFAOYSA-N
IUPAC : icosanoic acid
Pubchem ID : 10467
Smiles : CCCCCCCCCCCCCCCCCCCC(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 312.3
Volume : 369.42
Density : 0.845
nHA : 2
nHD : 1
nRot : 18
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 18
Stereo Centers : 0
TPSA : 37.3
logS : -6.259
logP: 8.389
logD7.4 : 3.642
ABSORPTION
Caco-2 Permeability : -5.099
MDCK Permeability : 0.0000174334
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.005
F20% : 0.427
F30% : 0.996
DISTRIBUTION
PPB : 0.991281
VD : 0.887
BBB Penetration : 0.017
Fu : 0.00821031
METABOLISM
CYP 1A2 inhibitor : 0.209
CYP 1A2 substrate : 0.174
CYP 2C19 inhibitor : 0.265
CYP 2C19 substrate : 0.062
CYP 2C9 inhibitor : 0.092
CYP 2C9 substrate : 0.993
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.036
CYP 3A4 inhibitor : 0.05
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.274
SAscore : 1.665
Fsp : 0.95
MCE-18 : 0
NPscore : 0.315
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 : 0.102
H-HT : 0.02
DILI : 0.048
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.014
Skin Sensitization : 0.942
Carcinogencity : 0.041
Eye Corrosion : 0.975
Eye Irritation : 0.95
Respiratory Toxicity : 0.891
Bioconcentration Factor : 1.906
IGC50 : 5.562
LC50FM : 4.743
LC50DM : 4.898
NR-AR : 0.215
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.097
NR-ER : 0.352
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.979
SR-ARE : 0.323
SR-ATAD5 : 0.003
SR-HSE : 0.395
SR-MMP : 0.223
SR-p53 : 0.034
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 : 2.523
t1/2 : 0.356
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