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[ CAS No. 1615-42-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1615-42-5
Chemical Structure| 1615-42-5
Chemical Structure| 1615-42-5
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Product Details of [ 1615-42-5 ]

CAS No. :1615-42-5 MDL No. :MFCD21336309
Formula : C5H4N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NRIASBGSBPWHER-UHFFFAOYSA-N
M.W : 152.11 Pubchem ID :11744813
Synonyms :

Calculated chemistry of [ 1615-42-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.03
TPSA : 87.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : -1.76
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 20.5 mg/ml ; 0.135 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 12.5 mg/ml ; 0.082 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.25
Solubility : 85.9 mg/ml ; 0.565 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 1615-42-5 ]

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 [ 1615-42-5 ]

* 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.

  • Upstream synthesis route of [ 1615-42-5 ]
  • Downstream synthetic route of [ 1615-42-5 ]

[ 1615-42-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 151-50-8 ]
  • [ 1615-53-8 ]
  • [ 1615-42-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 427 - 440
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