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[ CAS No. 18368-73-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18368-73-5
Chemical Structure| 18368-73-5
Chemical Structure| 18368-73-5
Structure of 18368-73-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18368-73-5 ]

CAS No. :18368-73-5 MDL No. :MFCD00971950
Formula : C6H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NNHSGPKSSZLCGT-UHFFFAOYSA-N
M.W : 138.12 Pubchem ID :564205
Synonyms :

Calculated chemistry of [ 18368-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.02
TPSA : 58.71 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.57 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -2.22
Solubility : 0.84 mg/ml ; 0.00608 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.38 mg/ml ; 0.0172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 18368-73-5 ]

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 [ 18368-73-5 ]

* 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 [ 18368-73-5 ]
  • Downstream synthetic route of [ 18368-73-5 ]

[ 18368-73-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 18368-73-5 ]
  • [ 33225-72-8 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 3167
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