Canonical Smiles : CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
Inchi Key : HOMYIYLRRDTKAA-OMWTXZRHSA-N
IUPAC : (2R)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
Pubchem ID : 6444148
Smiles : CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 713.54
Volume : 774.039
Density : 0.922
nHA : 10
nHD : 7
nRot : 33
nRing : 1
Max Ring : 6
nHet: 10
fChar : 0
nRig : 9
Flexibility : 3.667
Stereo Centers : 8
TPSA : 168.94
logS : -2.473
logP: 7.857
logD7.4 : 4.845
ABSORPTION
Caco-2 Permeability : -5.328
MDCK Permeability : 0.000018457
Pgp-inhibitor : 0
Pgp-substrate : 0.036
HIA : 0.917
F20% : 0.902
F30% : 0.867
DISTRIBUTION
PPB : 0.990175
VD : 0.704
BBB Penetration : 0.017
Fu : 0.0313713
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.101
CYP 2C19 inhibitor : 0.064
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.15
CYP 2C9 substrate : 0.992
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.034
CYP 3A4 inhibitor : 0.245
CYP 3A4 substrate : 0.012
|
|
MEDICINAL CHEMISTRY
QED : 0.032
SAscore : 4.699
Fsp : 0.875
MCE-18 : 25.6
NPscore : 1.529
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.113
H-HT : 0.008
DILI : 0.007
AMES Toxicity : 0.1
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.003
Skin Sensitization : 0.94
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.23
Bioconcentration Factor : 1.062
IGC50 : 5.936
LC50FM : 5.72
LC50DM : 5.575
NR-AR : 0.088
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.795
NR-ER : 0.299
NR-ER-LBD : 0.121
NR-PPAR-gamma : 0.817
SR-ARE : 0.553
SR-ATAD5 : 0.002
SR-HSE : 0.918
SR-MMP : 0.842
SR-p53 : 0.489
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.347
t1/2 : 0.062
|