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[ CAS No. 2239-83-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2239-83-0
Chemical Structure| 2239-83-0
Structure of 2239-83-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2239-83-0 ]

CAS No. :2239-83-0 MDL No. :MFCD09414732
Formula : C6H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :HOBMGFDJYBEWLS-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :14686706
Synonyms :

Calculated chemistry of [ 2239-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.13
TPSA : 46.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : -0.28
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.86
Solubility : 17.1 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (Ali) : -0.23
Solubility : 73.6 mg/ml ; 0.593 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 1.86 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 2239-83-0 ]

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