|
Details of : Hexacosanyl Palmitate
Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Inchi Key : BAIZLGVGMIENLK-UHFFFAOYSA-N
IUPAC : hexacosyl hexadecanoate
Pubchem ID : 13908812
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 620.65
Volume : 749.932
Density : 0.828
nHA : 2
nHD : 0
nRot : 40
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 40
Stereo Centers : 0
TPSA : 26.3
logS : -8.535
logP: 16.985
logD7.4 : 5.582
ABSORPTION
Caco-2 Permeability : -5.614
MDCK Permeability : 0.000000676111
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.088
F30% : 1
DISTRIBUTION
PPB : 1.05516
VD : 5.593
BBB Penetration : 0
Fu : 0.00402289
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.087
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.038
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.983
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.003
CYP 3A4 inhibitor : 0.089
CYP 3A4 substrate : 0.005
|
|
MEDICINAL CHEMISTRY
QED : 0.05
SAscore : 2.039
Fsp : 0.976
MCE-18 : 0
NPscore : 0.089
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.67
H-HT : 0.002
DILI : 0.515
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.016
Skin Sensitization : 0.991
Carcinogencity : 0.009
Eye Corrosion : 0.975
Eye Irritation : 0.912
Respiratory Toxicity : 0.285
Bioconcentration Factor : 0.168
IGC50 : 7.79
LC50FM : 3.324
LC50DM : 6.527
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.004
NR-Aromatase : 0.027
NR-ER : 0.342
NR-ER-LBD : 0.241
NR-PPAR-gamma : 0.013
SR-ARE : 0.184
SR-ATAD5 : 0.002
SR-HSE : 0.392
SR-MMP : 0
SR-p53 : 0
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 : 4.436
t1/2 : 0.003
|
|