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[ CAS No. 58442-17-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58442-17-4
Chemical Structure| 58442-17-4
Chemical Structure| 58442-17-4
Structure of 58442-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58442-17-4 ]

CAS No. :58442-17-4 MDL No. :MFCD08741423
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ALCHVVTYAHQOFY-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :10012038
Synonyms :

Calculated chemistry of [ 58442-17-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.2 mg/ml ; 0.00821 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 2.16 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.213 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 58442-17-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58442-17-4 ]

* 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 [ 58442-17-4 ]
  • Downstream synthetic route of [ 58442-17-4 ]

[ 58442-17-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58442-17-4 ]
  • [ 74-88-4 ]
  • [ 181867-19-6 ]
  • [ 279226-70-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 167 - 183
  • 2
  • [ 58442-17-4 ]
  • [ 74-88-4 ]
  • [ 181867-19-6 ]
  • [ 279226-70-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 167 - 183
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