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[ CAS No. 1056619-14-7 ] {[proInfo.proName]}

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Chemical Structure| 1056619-14-7
Chemical Structure| 1056619-14-7
Structure of 1056619-14-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1056619-14-7 ]

CAS No. :1056619-14-7 MDL No. :MFCD14708234
Formula : C9H9N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ARJLAPREGBZGMU-UHFFFAOYSA-N
M.W : 207.19 Pubchem ID :46835744
Synonyms :

Calculated chemistry of [ 1056619-14-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.79
TPSA : 83.87 ?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) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : -1.06
Consensus Log Po/w : 0.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 3.44 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 2.13 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.71
Solubility : 4.07 mg/ml ; 0.0196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 1056619-14-7 ]

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:
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