|
Details of : 9-octyl eicosane
Canonical Smiles : CCCCCCCCCCCC(CCCCCCCC)CCCCCCCC
Inchi Key : JNRMADFNKDCLKT-UHFFFAOYSA-N
IUPAC : 9-octylicosane
Pubchem ID : 280905
Smiles : CCCCCCCCCCCC(CCCCCCCC)CCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 394.45
Volume : 492.844
Density : 0.8
nHA : 0
nHD : 0
nRot : 24
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -7.978
logP: 12.759
logD7.4 : 5.897
ABSORPTION
Caco-2 Permeability : -5.164
MDCK Permeability : 0.00000382403
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.002
F20% : 0.118
F30% : 1
DISTRIBUTION
PPB : 1.00563
VD : 5.033
BBB Penetration : 0.002
Fu : 0.0066107
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.139
CYP 2C19 inhibitor : 0.123
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.028
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.019
CYP 3A4 inhibitor : 0.168
CYP 3A4 substrate : 0.021
|
|
MEDICINAL CHEMISTRY
QED : 0.143
SAscore : 1.648
Fsp : 1
MCE-18 : 0
NPscore : 0.364
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 : 0.421
H-HT : 0.006
DILI : 0.335
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.031
Skin Sensitization : 0.97
Carcinogencity : 0.012
Eye Corrosion : 0.996
Eye Irritation : 0.926
Respiratory Toxicity : 0.072
Bioconcentration Factor : 1.26
IGC50 : 6.566
LC50FM : 5.228
LC50DM : 6.447
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.069
NR-ER : 0.341
NR-ER-LBD : 0.19
NR-PPAR-gamma : 0.033
SR-ARE : 0.233
SR-ATAD5 : 0.002
SR-HSE : 0.188
SR-MMP : 0.014
SR-p53 : 0.003
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 : 4.572
t1/2 : 0.007
|
|