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[ CAS No. 915707-58-3 ] {[proInfo.proName]}

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Chemical Structure| 915707-58-3
Chemical Structure| 915707-58-3
Structure of 915707-58-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 915707-58-3 ]

CAS No. :915707-58-3 MDL No. :MFCD09065017
Formula : C9H10N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JTDUYLQIBHWRRK-UHFFFAOYSA-N
M.W : 194.19 Pubchem ID :24229645
Synonyms :

Calculated chemistry of [ 915707-58-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.72
TPSA : 62.66 ?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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.23
Log Po/w (MLOGP) : -0.87
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.24 mg/ml ; 0.0219 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 6.6 mg/ml ; 0.034 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 7.43 mg/ml ; 0.0383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 915707-58-3 ]

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