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[ CAS No. 69214-22-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 69214-22-8
Chemical Structure| 69214-22-8
Structure of 69214-22-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 69214-22-8 ]

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Product Details of [ 69214-22-8 ]

CAS No. :69214-22-8 MDL No. :MFCD06496222
Formula : C7H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VPUDIWIKGNMSOL-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :2764453
Synonyms :

Calculated chemistry of [ 69214-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.22
TPSA : 37.53 ?2

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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.41
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.797 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -1.8
Solubility : 2.11 mg/ml ; 0.0158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.47 mg/ml ; 0.0333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 69214-22-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:
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