|
Details of : Oleyl alcohol
Canonical Smiles : CCCCCCCCC=CCCCCCCCCO
Inchi Key : ALSTYHKOOCGGFT-KTKRTIGZSA-N
IUPAC : (Z)-octadec-9-en-1-ol
Pubchem ID : 5284499
Smiles : CCCCCCCCC=CCCCCCCCCO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.28
Volume : 326.038
Density : 0.823
nHA : 1
nHD : 1
nRot : 15
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 15
Stereo Centers : 0
TPSA : 20.23
logS : -6.544
logP: 7.371
logD7.4 : 4.205
ABSORPTION
Caco-2 Permeability : -4.664
MDCK Permeability : 0.0000146283
Pgp-inhibitor : 0
Pgp-substrate : 0.022
HIA : 0.005
F20% : 0.021
F30% : 0.759
DISTRIBUTION
PPB : 0.9731
VD : 3.433
BBB Penetration : 0.103
Fu : 0.0194088
METABOLISM
CYP 1A2 inhibitor : 0.516
CYP 1A2 substrate : 0.184
CYP 2C19 inhibitor : 0.355
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.185
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.075
CYP 3A4 inhibitor : 0.25
CYP 3A4 substrate : 0.037
|
|
MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 2.067
Fsp : 0.889
MCE-18 : 0
NPscore : 0.945
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.169
H-HT : 0.006
DILI : 0.026
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.012
Skin Sensitization : 0.966
Carcinogencity : 0.052
Eye Corrosion : 0.992
Eye Irritation : 0.931
Respiratory Toxicity : 0.082
Bioconcentration Factor : 2.416
IGC50 : 5.353
LC50FM : 5.77
LC50DM : 4.794
NR-AR : 0.037
NR-AR-LBD: 0.002
NR-AhR : 0.007
NR-Aromatase : 0.387
NR-ER : 0.295
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.462
SR-ARE : 0.17
SR-ATAD5 : 0.003
SR-HSE : 0.836
SR-MMP : 0.752
SR-p53 : 0.1
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 : 6.095
t1/2 : 0.161
|
|