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[ CAS No. 55981-09-4 ] {[proInfo.proName]}

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Chemical Structure| 55981-09-4
Chemical Structure| 55981-09-4
Structure of 55981-09-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55981-09-4 ]

CAS No. :55981-09-4 MDL No. :MFCD00416599
Formula : C12H9N3O5S Boiling Point : -
Linear Structure Formula :- InChI Key :YQNQNVDNTFHQSW-UHFFFAOYSA-N
M.W : 307.28 Pubchem ID :41684
Synonyms :
NTZ;NSC 697855;Nitazoxanide, Alinia, Colufase, Daxon, Nitazoxamide

Calculated chemistry of [ 55981-09-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.08
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.65
TPSA : 142.35 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.292 mg/ml ; 0.000951 mol/l
Class : Soluble
Log S (Ali) : -4.66
Solubility : 0.00676 mg/ml ; 0.000022 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.171 mg/ml ; 0.000557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.83

Safety of [ 55981-09-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55981-09-4 ]

* 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.

  • Upstream synthesis route of [ 55981-09-4 ]
  • Downstream synthetic route of [ 55981-09-4 ]

[ 55981-09-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 121-66-4 ]
  • [ 5538-51-2 ]
  • [ 55981-09-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 1978, vol. 13, # 6, p. 539 - 543
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