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[ CAS No. 29508-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29508-16-5
Chemical Structure| 29508-16-5
Structure of 29508-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29508-16-5 ]

CAS No. :29508-16-5 MDL No. :MFCD11044485
Formula : C3H5NaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :WBBRPXWDTRIWHQ-UHFFFAOYSA-M
M.W : 176.12 Pubchem ID :23705432
Synonyms :

Calculated chemistry of [ 29508-16-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.5
TPSA : 91.88 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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.02
Log Po/w (XLOGP3) : -0.97
Log Po/w (WLOGP) : -0.21
Log Po/w (MLOGP) : -1.11
Log Po/w (SILICOS-IT) : -1.05
Consensus Log Po/w : -1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.12
Solubility : 133.0 mg/ml ; 0.754 mol/l
Class : Very soluble
Log S (Ali) : -0.47
Solubility : 59.1 mg/ml ; 0.336 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.3
Solubility : 355.0 mg/ml ; 2.01 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 29508-16-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29508-16-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 29508-16-5 ]

[ 29508-16-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 29508-16-5 ]
  • [ 56146-83-9 ]
  • 2
  • [ 29508-16-5 ]
  • [ 62-53-3 ]
  • [ 13229-32-8 ]
  • 4
  • [ 96-34-4 ]
  • [ 29508-16-5 ]
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