Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
Inchi Key : KZVRAFHIKMDULK-HJCWERLXSA-N
IUPAC : [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Pubchem ID : 86289142
Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCC=CCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 862.56
Volume : 901.874
Density : 0.956
nHA : 13
nHD : 5
nRot : 40
nRing : 1
Max Ring : 6
nHet: 14
fChar : 0
nRig : 12
Flexibility : 3.333
Stereo Centers : 5
TPSA : 206.35
logS : -2.19
logP: 8.818
logD7.4 : 4.247
ABSORPTION
Caco-2 Permeability : -5.295
MDCK Permeability : 0.0000070686
Pgp-inhibitor : 0
Pgp-substrate : 0.057
HIA : 0.778
F20% : 0.791
F30% : 0.989
DISTRIBUTION
PPB : 0.995737
VD : 0.698
BBB Penetration : 0.008
Fu : 0.0186741
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.055
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.027
CYP 2C9 inhibitor : 0.137
CYP 2C9 substrate : 0.998
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.302
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.017
SAscore : 4.958
Fsp : 0.867
MCE-18 : 32.143
NPscore : 0.733
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 : 0.231
H-HT : 0.01
DILI : 0.01
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0
FDAMDD : 0.021
Skin Sensitization : 0.96
Carcinogencity : 0.412
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.321
Bioconcentration Factor : 0.64
IGC50 : 6.387
LC50FM : 2.171
LC50DM : 5.678
NR-AR : 0.913
NR-AR-LBD: 0.009
NR-AhR : 0.004
NR-Aromatase : 0.18
NR-ER : 0.25
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.926
SR-ARE : 0.535
SR-ATAD5 : 0.001
SR-HSE : 0.845
SR-MMP : 0.255
SR-p53 : 0.199
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 : 0.871
t1/2 : 0.083
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