Canonical Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CN)O)O)O)COC(=O)CCCCCCCCCCCCCCC
Inchi Key : BZZSCXPOEAFLES-NUTCYAROSA-N
IUPAC : [(2S)-1-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
Pubchem ID : 23643935
Smiles : CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CN)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 813.67
Volume : 897.747
Density : 0.906
nHA : 10
nHD : 5
nRot : 43
nRing : 1
Max Ring : 6
nHet: 10
fChar : 0
nRig : 8
Flexibility : 5.375
Stereo Centers : 6
TPSA : 157.77
logS : -2.634
logP: 12.148
logD7.4 : 4.907
ABSORPTION
Caco-2 Permeability : -5.37
MDCK Permeability : 0.00000407594
Pgp-inhibitor : 0
Pgp-substrate : 0.616
HIA : 0.102
F20% : 0.998
F30% : 0.999
DISTRIBUTION
PPB : 0.990493
VD : 0.929
BBB Penetration : 0.003
Fu : 0.0095554
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.106
CYP 2C19 inhibitor : 0.094
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.988
CYP 2D6 inhibitor : 0.411
CYP 2D6 substrate : 0.016
CYP 3A4 inhibitor : 0.191
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.035
SAscore : 4.337
Fsp : 0.957
MCE-18 : 23.196
NPscore : 0.708
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 : 0.922
H-HT : 0.068
DILI : 0.065
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.008
FDAMDD : 0.017
Skin Sensitization : 0.97
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.354
Bioconcentration Factor : -0.079
IGC50 : 7.222
LC50FM : 2.745
LC50DM : 6.527
NR-AR : 0.378
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.131
NR-ER : 0.304
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.334
SR-ARE : 0.423
SR-ATAD5 : 0
SR-HSE : 0.874
SR-MMP : 0.011
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.699
t1/2 : 0.025
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