Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCCCCC
Inchi Key : YKNWIILGEFFOPE-UHFFFAOYSA-N
IUPAC : pentacosane
Pubchem ID : 12406
Smiles : CCCCCCCCCCCCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 352.41
Volume : 440.956
Density : 0.799
nHA : 0
nHD : 0
nRot : 22
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.766
logP: 12.001
logD7.4 : 5.051
ABSORPTION
Caco-2 Permeability : -5.205
MDCK Permeability : 0.00000423549
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.106
F30% : 1
DISTRIBUTION
PPB : 0.995387
VD : 4.893
BBB Penetration : 0.008
Fu : 0.00964202
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.141
CYP 2C19 inhibitor : 0.134
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.027
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0.091
CYP 2D6 substrate : 0.022
CYP 3A4 inhibitor : 0.15
CYP 3A4 substrate : 0.017
|
|
MEDICINAL CHEMISTRY
QED : 0.17
SAscore : 1.064
Fsp : 1
MCE-18 : 0
NPscore : 0.098
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.436
H-HT : 0.004
DILI : 0.423
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.041
Skin Sensitization : 0.974
Carcinogencity : 0.019
Eye Corrosion : 0.996
Eye Irritation : 0.927
Respiratory Toxicity : 0.266
Bioconcentration Factor : 1.322
IGC50 : 6.517
LC50FM : 5.73
LC50DM : 6.322
NR-AR : 0.025
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.08
NR-ER : 0.356
NR-ER-LBD : 0.175
NR-PPAR-gamma : 0.06
SR-ARE : 0.254
SR-ATAD5 : 0.004
SR-HSE : 0.244
SR-MMP : 0.014
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
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 : 4.377
t1/2 : 0.013
|