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[ CAS No. 1357476-69-7 ] {[proInfo.proName]}

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Chemical Structure| 1357476-69-7
Chemical Structure| 1357476-69-7
Structure of 1357476-69-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1357476-69-7 ]

CAS No. :1357476-69-7 MDL No. :N/A
Formula : C13H14F3N3S Boiling Point : -
Linear Structure Formula :- InChI Key :IHGVAVLSTPCCJP-UHFFFAOYSA-N
M.W : 301.33 Pubchem ID :71623598
Synonyms :

Calculated chemistry of [ 1357476-69-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.18
TPSA : 80.04 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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.88
Log Po/w (WLOGP) : 5.2
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 4.61
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0131 mg/ml ; 0.0000435 mol/l
Class : Moderately soluble
Log S (Ali) : -5.26
Solubility : 0.00166 mg/ml ; 0.00000552 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.17
Solubility : 0.00206 mg/ml ; 0.00000684 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.79

Safety of [ 1357476-69-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1357476-69-7 ]

* 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 [ 1357476-69-7 ]
  • Downstream synthetic route of [ 1357476-69-7 ]

[ 1357476-69-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1357476-69-7 ]
  • [ 1217486-61-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 13, p. 3741 - 3748
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