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[ CAS No. 129618-40-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 129618-40-2
Chemical Structure| 129618-40-2
Structure of 129618-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129618-40-2 ]

CAS No. :129618-40-2 MDL No. :MFCD00866928
Formula : C15H14N4O Boiling Point : -
Linear Structure Formula :- InChI Key :NQDJXKOVJZTUJA-UHFFFAOYSA-N
M.W : 266.30 Pubchem ID :4463
Synonyms :
BI-RG 587;NVP;Brand name: Viramune Viramune XR.;HSDB 7164;BIRG 0587;NSC 641530

Calculated chemistry of [ 129618-40-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.2
TPSA : 63.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.21
Solubility : 0.162 mg/ml ; 0.00061 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.32 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.75
Solubility : 0.0047 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 129618-40-2 ]

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 [ 129618-40-2 ]

* 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 [ 129618-40-2 ]
  • Downstream synthetic route of [ 129618-40-2 ]

[ 129618-40-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 129618-40-2 ]
  • [ 639807-18-4 ]
  • [ 1350539-32-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 22, p. 7822 - 7835
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