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[ CAS No. 160590-36-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 160590-36-3
Chemical Structure| 160590-36-3
Structure of 160590-36-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 160590-36-3 ]

CAS No. :160590-36-3 MDL No. :MFCD08277286
Formula : C7H8N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BGHDKUHZYJCOQG-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :10986645
Synonyms :

Calculated chemistry of [ 160590-36-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.52
TPSA : 67.94 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.35
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.8 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.703 mg/ml ; 0.00418 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.05 mg/ml ; 0.0122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 160590-36-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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