Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCC=CCCCCC
Inchi Key : HBZNVZIRJWODIB-NHCUFCNUSA-N
IUPAC : 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
Pubchem ID : 46891780
Smiles : CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CO[PH](=O)(=O)OCCN
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 715.52
Volume : 773.7
Density : 0.925
nHA : 9
nHD : 2
nRot : 39
nRing : 0
Max Ring : 0
nHet: 10
fChar : 0
nRig : 6
Flexibility : 6.5
Stereo Centers : 1
TPSA : 131.22
logS : -4.756
logP: 9.925
logD7.4 : 4.212
ABSORPTION
Caco-2 Permeability : -5.074
MDCK Permeability : 0.0000495107
Pgp-inhibitor : 0
Pgp-substrate : 0.047
HIA : 0.031
F20% : 0.035
F30% : 0.882
DISTRIBUTION
PPB : 1.00272
VD : 0.742
BBB Penetration : 0.006
Fu : 0.0141516
METABOLISM
CYP 1A2 inhibitor : 0.062
CYP 1A2 substrate : 0.104
CYP 2C19 inhibitor : 0.313
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.141
CYP 2C9 substrate : 0.975
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.029
CYP 3A4 inhibitor : 0.729
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.029
SAscore : 4.069
Fsp : 0.846
MCE-18 : 6
NPscore : 0.657
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 : 0.65
H-HT : 0.031
DILI : 0.007
AMES Toxicity : 0.1
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.552
Skin Sensitization : 0.988
Carcinogencity : 0.403
Eye Corrosion : 0.063
Eye Irritation : 0.06
Respiratory Toxicity : 0.388
Bioconcentration Factor : 0.524
IGC50 : 6.346
LC50FM : 2.005
LC50DM : 6.212
NR-AR : 0.898
NR-AR-LBD: 0.009
NR-AhR : 0.004
NR-Aromatase : 0.186
NR-ER : 0.304
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.786
SR-ARE : 0.578
SR-ATAD5 : 0.002
SR-HSE : 0.621
SR-MMP : 0.273
SR-p53 : 0.068
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.168
t1/2 : 0.078
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