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Details of : n-heneicosanoic acid
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCC(=O)O
Inchi Key : CKDDRHZIAZRDBW-UHFFFAOYSA-N
IUPAC : henicosanoic acid
Pubchem ID : 16898
Smiles : CCCCCCCCCCCCCCCCCCCCC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.32
Volume : 386.716
Density : 0.844
nHA : 2
nHD : 1
nRot : 19
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 19
Stereo Centers : 0
TPSA : 37.3
logS : -6.424
logP: 8.794
logD7.4 : 3.696
ABSORPTION
Caco-2 Permeability : -5.121
MDCK Permeability : 0.0000155633
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.376
F30% : 0.997
DISTRIBUTION
PPB : 0.990078
VD : 0.979
BBB Penetration : 0.013
Fu : 0.00784293
METABOLISM
CYP 1A2 inhibitor : 0.173
CYP 1A2 substrate : 0.169
CYP 2C19 inhibitor : 0.254
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.993
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.033
CYP 3A4 inhibitor : 0.057
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.249
SAscore : 1.664
Fsp : 0.952
MCE-18 : 0
NPscore : 0.302
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 : 0.12
H-HT : 0.019
DILI : 0.051
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.013
Skin Sensitization : 0.947
Carcinogencity : 0.038
Eye Corrosion : 0.974
Eye Irritation : 0.94
Respiratory Toxicity : 0.885
Bioconcentration Factor : 1.779
IGC50 : 5.661
LC50FM : 4.604
LC50DM : 5.041
NR-AR : 0.186
NR-AR-LBD: 0.002
NR-AhR : 0.011
NR-Aromatase : 0.104
NR-ER : 0.358
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.977
SR-ARE : 0.334
SR-ATAD5 : 0.002
SR-HSE : 0.447
SR-MMP : 0.2
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 : 2.582
t1/2 : 0.308
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