Canonical Smiles : CCCCCCCCCCCCCCCCCCCC=O
Inchi Key : FWBUWJHWAKTPHI-UHFFFAOYSA-N
IUPAC : icosanal
Pubchem ID : 75458
Smiles : CCCCCCCCCCCCCCCCCCCC=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 296.31
Volume : 360.63
Density : 0.822
nHA : 1
nHD : 0
nRot : 18
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 18
Stereo Centers : 0
TPSA : 17.07
logS : -6.679
logP: 8.281
logD7.4 : 4.214
ABSORPTION
Caco-2 Permeability : -5.017
MDCK Permeability : 0.00000893808
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.933
F30% : 1
DISTRIBUTION
PPB : 0.974543
VD : 3.897
BBB Penetration : 0.263
Fu : 0.012151
METABOLISM
CYP 1A2 inhibitor : 0.122
CYP 1A2 substrate : 0.175
CYP 2C19 inhibitor : 0.278
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.08
CYP 2C9 substrate : 0.954
CYP 2D6 inhibitor : 0.499
CYP 2D6 substrate : 0.072
CYP 3A4 inhibitor : 0.211
CYP 3A4 substrate : 0.03
|
|
MEDICINAL CHEMISTRY
QED : 0.193
SAscore : 1.787
Fsp : 0.95
MCE-18 : 0
NPscore : 0.66
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.47
H-HT : 0.009
DILI : 0.216
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.035
Skin Sensitization : 0.981
Carcinogencity : 0.071
Eye Corrosion : 0.995
Eye Irritation : 0.933
Respiratory Toxicity : 0.962
Bioconcentration Factor : 1.86
IGC50 : 5.813
LC50FM : 5.812
LC50DM : 5.727
NR-AR : 0.031
NR-AR-LBD: 0.002
NR-AhR : 0.022
NR-Aromatase : 0.152
NR-ER : 0.521
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.458
SR-ARE : 0.226
SR-ATAD5 : 0.01
SR-HSE : 0.609
SR-MMP : 0.055
SR-p53 : 0.059
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.74
t1/2 : 0.076
|