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[ CAS No. 1152979-17-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1152979-17-3
Chemical Structure| 1152979-17-3
Chemical Structure| 1152979-17-3
Structure of 1152979-17-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1152979-17-3 ]

CAS No. :1152979-17-3 MDL No. :MFCD11646040
Formula : C10H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 187.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1152979-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.66
TPSA : 60.91 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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.35 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (Ali) : -1.97
Solubility : 2.0 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.568 mg/ml ; 0.00303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1152979-17-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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