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[ CAS No. 52556-42-0 ] {[proInfo.proName]}

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Chemical Structure| 52556-42-0
Chemical Structure| 52556-42-0
Structure of 52556-42-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52556-42-0 ]

CAS No. :52556-42-0 MDL No. :MFCD00080396
Formula : C6H11NaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :CJGJYOBXQLCLRG-UHFFFAOYSA-M
M.W : 218.20 Pubchem ID :23677323
Synonyms :

Calculated chemistry of [ 52556-42-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.41
TPSA : 95.04 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) : -8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.28
Log Po/w (XLOGP3) : -1.01
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : -0.6
Consensus Log Po/w : -1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.16
Solubility : 151.0 mg/ml ; 0.691 mol/l
Class : Very soluble
Log S (Ali) : -0.5
Solubility : 69.2 mg/ml ; 0.317 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.11
Solubility : 170.0 mg/ml ; 0.778 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 52556-42-0 ]

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:
Same Skeleton Products
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