Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Inchi Key : UOXRPRZMAROFPH-IESLQMLBSA-N
IUPAC : [(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Pubchem ID : 71296207
Smiles : CCCCCCCCCCCCCCCC(=O)OCC(O)CO[PH](=O)(=O)OC1C(O)C(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 572.3
Volume : 555.073
Density : 1.031
nHA : 12
nHD : 6
nRot : 22
nRing : 1
Max Ring : 6
nHet: 13
fChar : 0
nRig : 9
Flexibility : 2.444
Stereo Centers : 5
TPSA : 200.28
logS : -2.862
logP: 2.053
logD7.4 : 2.074
ABSORPTION
Caco-2 Permeability : -5.599
MDCK Permeability : 0.000039873
Pgp-inhibitor : 0.334
Pgp-substrate : 0.223
HIA : 0.956
F20% : 0.881
F30% : 0.998
DISTRIBUTION
PPB : 0.897122
VD : 0.489
BBB Penetration : 0.201
Fu : 0.0502225
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.048
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.98
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.053
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.066
SAscore : 4.546
Fsp : 0.96
MCE-18 : 31.429
NPscore : 0.629
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 : 0.283
H-HT : 0.034
DILI : 0.017
AMES Toxicity : 0.045
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.017
Skin Sensitization : 0.364
Carcinogencity : 0.204
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.232
Bioconcentration Factor : 0.544
IGC50 : 5.259
LC50FM : 3.94
LC50DM : 4.864
NR-AR : 0.809
NR-AR-LBD: 0.005
NR-AhR : 0.006
NR-Aromatase : 0.087
NR-ER : 0.095
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.066
SR-ARE : 0.047
SR-ATAD5 : 0.006
SR-HSE : 0.009
SR-MMP : 0.07
SR-p53 : 0.009
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 : 0.917
t1/2 : 0.434
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