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[ CAS No. 716362-36-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 716362-36-6
Chemical Structure| 716362-36-6
Chemical Structure| 716362-36-6
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Product Details of [ 716362-36-6 ]

CAS No. :716362-36-6 MDL No. :MFCD06797233
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ORQYHFUZYZIZKG-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :45120934
Synonyms :

Calculated chemistry of [ 716362-36-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 47.46
TPSA : 92.0 Ų

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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.43
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.76 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -2.18
Solubility : 1.17 mg/ml ; 0.00663 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.92
Solubility : 2.12 mg/ml ; 0.0119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 716362-36-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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