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[ CAS No. 870-72-4 ] {[proInfo.proName]}

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Chemical Structure| 870-72-4
Chemical Structure| 870-72-4
Structure of 870-72-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 870-72-4 ]

CAS No. :870-72-4 MDL No. :MFCD00044664
Formula : CH3NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :UOULCEYHQNCFFH-UHFFFAOYSA-M
M.W : 134.09 Pubchem ID :2723822
Synonyms :

Calculated chemistry of [ 870-72-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 16.77
TPSA : 85.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.92
Log Po/w (XLOGP3) : -1.48
Log Po/w (WLOGP) : -0.44
Log Po/w (MLOGP) : -2.15
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : -2.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.33
Solubility : 285.0 mg/ml ; 2.12 mol/l
Class : Highly soluble
Log S (Ali) : 0.18
Solubility : 204.0 mg/ml ; 1.52 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.0
Solubility : 1340.0 mg/ml ; 10.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.58

Safety of [ 870-72-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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