Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
Inchi Key : BIABMEZBCHDPBV-MPQUPPDSSA-M
IUPAC : [(2R)-2,3-di(hexadecanoyloxy)propyl] [(2S)-2,3-dihydroxypropyl] phosphate
Pubchem ID : 49859575
Smiles : CCCCCCCCCCCCCCCC(=O)OCC(CO[PH](=O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 722.51
Volume : 768.261
Density : 0.94
nHA : 10
nHD : 2
nRot : 40
nRing : 0
Max Ring : 0
nHet: 11
fChar : 0
nRig : 4
Flexibility : 10
Stereo Centers : 2
TPSA : 145.66
logS : -4.008
logP: 9.638
logD7.4 : 3.918
ABSORPTION
Caco-2 Permeability : -5.238
MDCK Permeability : 0.0000101009
Pgp-inhibitor : 0.002
Pgp-substrate : 0.037
HIA : 0.012
F20% : 0.997
F30% : 0.989
DISTRIBUTION
PPB : 0.979511
VD : 0.826
BBB Penetration : 0.002
Fu : 0.0111978
METABOLISM
CYP 1A2 inhibitor : 0.038
CYP 1A2 substrate : 0.116
CYP 2C19 inhibitor : 0.194
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.984
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.014
CYP 3A4 inhibitor : 0.363
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.036
SAscore : 4.027
Fsp : 0.947
MCE-18 : 7
NPscore : 0.444
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 : 0.34
H-HT : 0.028
DILI : 0.014
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0
FDAMDD : 0.223
Skin Sensitization : 0.973
Carcinogencity : 0.191
Eye Corrosion : 0.004
Eye Irritation : 0.05
Respiratory Toxicity : 0.402
Bioconcentration Factor : 0.392
IGC50 : 6.626
LC50FM : 1.521
LC50DM : 5.478
NR-AR : 0.912
NR-AR-LBD: 0.003
NR-AhR : 0.004
NR-Aromatase : 0.149
NR-ER : 0.275
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.864
SR-ARE : 0.394
SR-ATAD5 : 0.001
SR-HSE : 0.691
SR-MMP : 0.115
SR-p53 : 0.08
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 : 2.251
t1/2 : 0.221
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