|
Details of : Palmitoleic Methyl Ester(Z)
Canonical Smiles : CCCCCCC=CCCCCCCCC(=O)OC
Inchi Key : IZFGRAGOVZCUFB-HJWRWDBZSA-N
IUPAC : methyl (Z)-hexadec-9-enoate
Pubchem ID : 643801
Smiles : CCCCCCC=CCCCCCCCC(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 268.24
Volume : 314.896
Density : 0.852
nHA : 2
nHD : 0
nRot : 14
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 7
Stereo Centers : 0
TPSA : 26.3
logS : -6.339
logP: 6.65
logD7.4 : 4.416
ABSORPTION
Caco-2 Permeability : -4.615
MDCK Permeability : 0.0000186224
Pgp-inhibitor : 0.007
Pgp-substrate : 0.009
HIA : 0.004
F20% : 0.846
F30% : 0.965
DISTRIBUTION
PPB : 0.970555
VD : 2.411
BBB Penetration : 0.3
Fu : 0.0203927
METABOLISM
CYP 1A2 inhibitor : 0.921
CYP 1A2 substrate : 0.205
CYP 2C19 inhibitor : 0.559
CYP 2C19 substrate : 0.094
CYP 2C9 inhibitor : 0.453
CYP 2C9 substrate : 0.942
CYP 2D6 inhibitor : 0.125
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.59
CYP 3A4 substrate : 0.071
|
|
MEDICINAL CHEMISTRY
QED : 0.253
SAscore : 2.044
Fsp : 0.824
MCE-18 : 0
NPscore : 0.804
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 : 0.195
H-HT : 0.02
DILI : 0.049
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.018
Skin Sensitization : 0.966
Carcinogencity : 0.166
Eye Corrosion : 0.956
Eye Irritation : 0.965
Respiratory Toxicity : 0.755
Bioconcentration Factor : 2.447
IGC50 : 5.088
LC50FM : 5.324
LC50DM : 5.164
NR-AR : 0.685
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.059
NR-ER : 0.176
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.234
SR-ARE : 0.052
SR-ATAD5 : 0.008
SR-HSE : 0.579
SR-MMP : 0.044
SR-p53 : 0.031
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 : 6.682
t1/2 : 0.382
|
|