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[ CAS No. 116355-16-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 116355-16-9
Chemical Structure| 116355-16-9
Chemical Structure| 116355-16-9
Structure of 116355-16-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 116355-16-9 ]

CAS No. :116355-16-9 MDL No. :MFCD07772808
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VDWYLKPRUHCLAW-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :7164582
Synonyms :

Calculated chemistry of [ 116355-16-9 ]

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 : 0.0
Molar Refractivity : 40.58
TPSA : 34.37 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.29 mg/ml ; 0.00883 mol/l
Class : Soluble
Log S (Ali) : -1.54
Solubility : 4.22 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.42 mg/ml ; 0.00973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 116355-16-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 116355-16-9 ]

* 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 [ 116355-16-9 ]
  • Downstream synthetic route of [ 116355-16-9 ]

[ 116355-16-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 116355-16-9 ]
  • [ 106730-54-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 6, p. 1556 - 1567
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