Canonical Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
Inchi Key : LGYCXVJXWRPVSQ-PLEJJZNTSA-N
IUPAC : [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate
Pubchem ID : 23643936
Smiles : CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 892.61
Volume : 930.935
Density : 0.959
nHA : 15
nHD : 7
nRot : 40
nRing : 2
Max Ring : 6
nHet: 15
fChar : 0
nRig : 14
Flexibility : 2.857
Stereo Centers : 11
TPSA : 231.13
logS : -2.618
logP: 7.848
logD7.4 : 4.748
ABSORPTION
Caco-2 Permeability : -5.431
MDCK Permeability : 0.00000174469
Pgp-inhibitor : 0.045
Pgp-substrate : 0.075
HIA : 0.634
F20% : 0.999
F30% : 0.992
DISTRIBUTION
PPB : 0.943405
VD : 0.674
BBB Penetration : 0.006
Fu : 0.0262517
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.031
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.991
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.008
CYP 3A4 inhibitor : 0.157
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.028
SAscore : 4.944
Fsp : 0.957
MCE-18 : 42.13
NPscore : 0.852
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.177
H-HT : 0.034
DILI : 0.032
AMES Toxicity : 0.229
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.002
Skin Sensitization : 0.808
Carcinogencity : 0.077
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.645
IGC50 : 6.657
LC50FM : 3.5
LC50DM : 6.021
NR-AR : 0.122
NR-AR-LBD: 0.02
NR-AhR : 0.001
NR-Aromatase : 0.401
NR-ER : 0.292
NR-ER-LBD : 0.151
NR-PPAR-gamma : 0.845
SR-ARE : 0.343
SR-ATAD5 : 0.001
SR-HSE : 0.846
SR-MMP : 0.038
SR-p53 : 0.132
Acute/Aquatic Toxicity Rule : 2
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 : 1.181
t1/2 : 0.053
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