|
Details of : Nonadecanoic acid
Canonical Smiles : CCCCCCCCCCCCCCCCCCC(=O)O
Inchi Key : ISYWECDDZWTKFF-UHFFFAOYSA-N
IUPAC : nonadecanoic acid
Pubchem ID : 12591
Smiles : CCCCCCCCCCCCCCCCCCC(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 298.29
Volume : 352.124
Density : 0.847
nHA : 2
nHD : 1
nRot : 17
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 17
Stereo Centers : 0
TPSA : 37.3
logS : -6.079
logP: 7.984
logD7.4 : 3.557
ABSORPTION
Caco-2 Permeability : -5.084
MDCK Permeability : 0.0000191202
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.005
F20% : 0.485
F30% : 0.996
DISTRIBUTION
PPB : 0.992215
VD : 0.817
BBB Penetration : 0.022
Fu : 0.00857215
METABOLISM
CYP 1A2 inhibitor : 0.249
CYP 1A2 substrate : 0.179
CYP 2C19 inhibitor : 0.274
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.106
CYP 2C9 substrate : 0.992
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.04
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.013
|
|
MEDICINAL CHEMISTRY
QED : 0.302
SAscore : 1.669
Fsp : 0.947
MCE-18 : 0
NPscore : 0.33
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 : 0.087
H-HT : 0.021
DILI : 0.046
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.014
Skin Sensitization : 0.935
Carcinogencity : 0.045
Eye Corrosion : 0.975
Eye Irritation : 0.959
Respiratory Toxicity : 0.896
Bioconcentration Factor : 1.943
IGC50 : 5.463
LC50FM : 4.879
LC50DM : 4.75
NR-AR : 0.26
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.081
NR-ER : 0.344
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.979
SR-ARE : 0.305
SR-ATAD5 : 0.003
SR-HSE : 0.347
SR-MMP : 0.235
SR-p53 : 0.033
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 : 2.473
t1/2 : 0.412
|
|