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[ CAS No. 5626-52-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5626-52-8
Chemical Structure| 5626-52-8
Structure of 5626-52-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5626-52-8 ]

CAS No. :5626-52-8 MDL No. :MFCD00843027
Formula : C5H8N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :WGOIHPRRFBCVBZ-UHFFFAOYSA-N
M.W : 128.13 Pubchem ID :220461
Synonyms :

Calculated chemistry of [ 5626-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.86
TPSA : 72.19 ?2

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) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.32
Log Po/w (XLOGP3) : -1.42
Log Po/w (WLOGP) : -1.63
Log Po/w (MLOGP) : -1.34
Log Po/w (SILICOS-IT) : -0.32
Consensus Log Po/w : -0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.33
Solubility : 272.0 mg/ml ; 2.12 mol/l
Class : Highly soluble
Log S (Ali) : 0.41
Solubility : 327.0 mg/ml ; 2.55 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.25
Solubility : 72.2 mg/ml ; 0.564 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 5626-52-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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