Canonical Smiles : Cccccccccccccccccccccccc(=O)Nc(Co)C(C=Cccccccccccccc)O
Inchi Key : Zjvvoyptfqegph-Uhfffaoysa-N
IUPAC : N-(1,3-Dihydroxyoctadec-4-En-2-Yl)Tetracosanamide
Pubchem ID : 3311013
Smiles : CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 649.64
Volume : 767.082
Density : 0.847
nHA : 4
nHD : 3
nRot : 39
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 19.5
Stereo Centers : 2
TPSA : 69.56
logS : -3.453
logP: 14.193
logD7.4 : 5.348
ABSORPTION
Caco-2 Permeability : -5.484
MDCK Permeability : 0.00000276746
Pgp-inhibitor : 0
Pgp-substrate : 0.016
HIA : 0.021
F20% : 0.045
F30% : 0.999
DISTRIBUTION
PPB : 1.03837
VD : 1.608
BBB Penetration : 0.001
Fu : 0.00798381
METABOLISM
CYP 1A2 inhibitor : 0.017
CYP 1A2 substrate : 0.126
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.019
CYP 2C9 substrate : 0.992
CYP 2D6 inhibitor : 0.345
CYP 2D6 substrate : 0.011
CYP 3A4 inhibitor : 0.171
CYP 3A4 substrate : 0.008
|
|
MEDICINAL CHEMISTRY
QED : 0.046
SAscore : 3.343
Fsp : 0.929
MCE-18 : 3
NPscore : 0.673
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.375
H-HT : 0.004
DILI : 0.03
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.006
Skin Sensitization : 0.974
Carcinogencity : 0.007
Eye Corrosion : 0.003
Eye Irritation : 0.066
Respiratory Toxicity : 0.466
Bioconcentration Factor : 0.391
IGC50 : 7.105
LC50FM : 4.077
LC50DM : 6.304
NR-AR : 0.005
NR-AR-LBD: 0.001
NR-AhR : 0.003
NR-Aromatase : 0.066
NR-ER : 0.325
NR-ER-LBD : 0.065
NR-PPAR-gamma : 0.346
SR-ARE : 0.418
SR-ATAD5 : 0.001
SR-HSE : 0.85
SR-MMP : 0.06
SR-p53 : 0.007
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 : 3.863
t1/2 : 0.02
|