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[ CAS No. 50332-66-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50332-66-6
Chemical Structure| 50332-66-6
Structure of 50332-66-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50332-66-6 ]

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Product Details of [ 50332-66-6 ]

CAS No. :50332-66-6 MDL No. :MFCD01820324
Formula : C9H6N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZWISCKSGNCMAQO-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :316988
Synonyms :

Calculated chemistry of [ 50332-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.59
TPSA : 78.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.251 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -3.51
Solubility : 0.0584 mg/ml ; 0.000307 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.589 mg/ml ; 0.0031 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 50332-66-6 ]

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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Technical Information

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