Canonical Smiles : CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC
Inchi Key : FIJGNIAJTZSERN-DQQGJSMTSA-N
IUPAC : [(2S)-1-tridecanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
Pubchem ID : 5327038
Smiles : CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 688.51
Volume : 739.877
Density : 0.931
nHA : 10
nHD : 4
nRot : 34
nRing : 1
Max Ring : 6
nHet: 10
fChar : 0
nRig : 8
Flexibility : 4.25
Stereo Centers : 6
TPSA : 151.98
logS : -3.322
logP: 8.755
logD7.4 : 4.681
ABSORPTION
Caco-2 Permeability : -5.244
MDCK Permeability : 0.00000521904
Pgp-inhibitor : 0.024
Pgp-substrate : 0.591
HIA : 0.079
F20% : 0.999
F30% : 0.994
DISTRIBUTION
PPB : 0.952281
VD : 1.058
BBB Penetration : 0.008
Fu : 0.0194182
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.071
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.066
CYP 2C9 substrate : 0.979
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.012
CYP 3A4 inhibitor : 0.295
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.043
SAscore : 4.154
Fsp : 0.947
MCE-18 : 23.486
NPscore : 0.935
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 : 0.206
H-HT : 0.036
DILI : 0.044
AMES Toxicity : 0.125
Rat Oral Acute Toxicity : 0.006
FDAMDD : 0.005
Skin Sensitization : 0.95
Carcinogencity : 0.076
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.055
Bioconcentration Factor : 0.864
IGC50 : 6.33
LC50FM : 3.183
LC50DM : 5.815
NR-AR : 0.52
NR-AR-LBD: 0.008
NR-AhR : 0.002
NR-Aromatase : 0.245
NR-ER : 0.304
NR-ER-LBD : 0.013
NR-PPAR-gamma : 0.85
SR-ARE : 0.252
SR-ATAD5 : 0.001
SR-HSE : 0.797
SR-MMP : 0.031
SR-p53 : 0.076
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 : 2.71
t1/2 : 0.128
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