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[ CAS No. 51468-00-9 ] {[proInfo.proName]}

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Chemical Structure| 51468-00-9
Chemical Structure| 51468-00-9
Structure of 51468-00-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51468-00-9 ]

CAS No. :51468-00-9 MDL No. :MFCD01646192
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZIGPHZOGECKLGO-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :12307863
Synonyms :

Calculated chemistry of [ 51468-00-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.94
TPSA : 48.14 ?2

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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.33
Solubility : 6.46 mg/ml ; 0.0468 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 11.2 mg/ml ; 0.081 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 0.936 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 51468-00-9 ]

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 [ 51468-00-9 ]

* 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 [ 51468-00-9 ]

[ 51468-00-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 51468-00-9 ]
  • [ 1000018-10-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 10, p. 3927 - 3936
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