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[ CAS No. 76102-92-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76102-92-6
Chemical Structure| 76102-92-6
Chemical Structure| 76102-92-6
Structure of 76102-92-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76102-92-6 ]

CAS No. :76102-92-6 MDL No. :MFCD03015406
Formula : C12H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :KNACUADYYQPXOO-UHFFFAOYSA-N
M.W : 213.24 Pubchem ID :826347
Synonyms :

Calculated chemistry of [ 76102-92-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.86
TPSA : 68.01 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.671 mg/ml ; 0.00315 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.538 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0138 mg/ml ; 0.0000646 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 76102-92-6 ]

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 [ 76102-92-6 ]

* 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 [ 76102-92-6 ]
  • Downstream synthetic route of [ 76102-92-6 ]

[ 76102-92-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 462-08-8 ]
  • [ 134-20-3 ]
  • [ 99971-14-9 ]
  • [ 76102-92-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1988, vol. 53, # 8, p. 1820 - 1844
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