Canonical Smiles : C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)[O-])OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Na+]
Inchi Key : NUCACHWVTZGFJN-PYSZDIKSSA-K
IUPAC : sodium;(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxylato-6-[(2S,3R,4R,5R,6S)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Pubchem ID : 86278167
Smiles : O=C(O)C1OC(OC2C(C(=O)[O-])OC(OC3C(C(=O)O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 545.1
Volume : 452.002
Density : 1.206
nHA : 19
nHD : 10
nRot : 7
nRing : 3
Max Ring : 6
nHet: 19
fChar : -1
nRig : 21
Flexibility : 0.333
Stereo Centers : 15
TPSA : 322.72
logS : 0.547
logP: -4.699
logD7.4 : -2.164
ABSORPTION
Caco-2 Permeability : -6.968
MDCK Permeability : 0.000555534
Pgp-inhibitor : 0
Pgp-substrate : 0.966
HIA : 0.996
F20% : 0.387
F30% : 1
DISTRIBUTION
PPB : 0.142734
VD : 0.315
BBB Penetration : 0.37
Fu : 0.615766
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.001
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.025
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.201
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.041
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.142
SAscore : 5.261
Fsp : 0.833
MCE-18 : 78.545
NPscore : 1.15
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 : 0.005
H-HT : 0.164
DILI : 0.876
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.175
FDAMDD : 0
Skin Sensitization : 0.008
Carcinogencity : 0.001
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.006
Bioconcentration Factor : 0.034
IGC50 : 2.702
LC50FM : 2.814
LC50DM : 3.772
NR-AR : 0.363
NR-AR-LBD: 0.503
NR-AhR : 0.006
NR-Aromatase : 0.005
NR-ER : 0.472
NR-ER-LBD : 0.194
NR-PPAR-gamma : 0.043
SR-ARE : 0.053
SR-ATAD5 : 0.955
SR-HSE : 0.004
SR-MMP : 0.035
SR-p53 : 0.036
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 : 0.701
t1/2 : 0.803
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