Canonical Smiles : C(C1C(C(C(C(O1)Oc2C(Oc(C(C2O)Os(=O)(=O)[O-])O)Cos(=O)(=O)[O-])Os(=O)(=O)[O-])O)O)O
Inchi Key : Uwpxlsaitswcrb-Uhfffaoysa-K
IUPAC : [5-[4,5-Dihydroxy-6-(Hydroxymethyl)-3-Sulfonatooxyoxan-2-Yl]Oxy-2,4-Dihydroxy-6-(Sulfonatooxymethyl)Oxan-3-Yl] Sulfate
Pubchem ID : 91972149
Smiles : O=S(=O)(O)OCC1OC(O)C(OS(=O)(=O)O)C(O)C1OC1OC(CO)C(O)C(O)C1OS(=O)(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 581.99
Volume : 430.327
Density : 1.352
nHA : 20
nHD : 8
nRot : 10
nRing : 2
Max Ring : 6
nHet: 23
fChar : 0
nRig : 18
Flexibility : 0.556
Stereo Centers : 10
TPSA : 319.64
logS : 1.684
logP: -4.85
logD7.4 : -2.906
ABSORPTION
Caco-2 Permeability : -6.294
MDCK Permeability : 0.000372678
Pgp-inhibitor : 0
Pgp-substrate : 0.237
HIA : 1
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.337557
VD : 0.48
BBB Penetration : 0.018
Fu : 0.510521
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.028
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.332
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.061
CYP 3A4 inhibitor : 0
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.111
SAscore : 4.876
Fsp : 1
MCE-18 : 70.833
NPscore : 1.816
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.138
H-HT : 0.599
DILI : 0.029
AMES Toxicity : 0.131
Rat Oral Acute Toxicity : 0.735
FDAMDD : 0.054
Skin Sensitization : 0.186
Carcinogencity : 0.698
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.997
Bioconcentration Factor : 0.126
IGC50 : 2.563
LC50FM : 3.525
LC50DM : 2.256
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0.06
NR-Aromatase : 0.002
NR-ER : 0.506
NR-ER-LBD : 0.649
NR-PPAR-gamma : 0.003
SR-ARE : 0.029
SR-ATAD5 : 0.008
SR-HSE : 0.001
SR-MMP : 0.002
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 0.73
t1/2 : 0.294
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