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[ CAS No. 4311-88-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4311-88-0
Chemical Structure| 4311-88-0
Structure of 4311-88-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4311-88-0 ]

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Product Details of [ 4311-88-0 ]

CAS No. :4311-88-0 MDL No. :MFCD00056916
Formula : C13H13N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :TXUWMXQFNYDOEZ-UHFFFAOYSA-N
M.W : 259.33 Pubchem ID :2828334
Synonyms :
Nec-1

Calculated chemistry of [ 4311-88-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.23
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.9
TPSA : 80.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.36 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.177 mg/ml ; 0.000682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0233 mg/ml ; 0.0000897 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 4311-88-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4311-88-0 ]

* 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 [ 4311-88-0 ]
  • Downstream synthetic route of [ 4311-88-0 ]

[ 4311-88-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 556-61-6 ]
  • [ 7303-49-3 ]
  • [ 4311-88-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 22, p. 5039 - 5044
  • 2
  • [ 556-61-6 ]
  • [ 4311-88-0 ]
Reference: [1] Patent: US2005/119260, 2005, A1, . Location in patent: Page/Page column 31
  • 3
  • [ 54-12-6 ]
  • [ 4311-88-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 22, p. 5039 - 5044
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