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[ CAS No. 51605-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 51605-32-4
Chemical Structure| 51605-32-4
Structure of 51605-32-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51605-32-4 ]

CAS No. :51605-32-4 MDL No. :MFCD00005199
Formula : C7H10N2O2 Boiling Point : No data available
Linear Structure Formula :CH3C3H2N2COOCH2CH3 InChI Key :VLDUBDZWWNLZCU-UHFFFAOYSA-N
M.W : 154.17 Pubchem ID :99200
Synonyms :

Calculated chemistry of [ 51605-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.64
TPSA : 54.98 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.52
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) : -1.57
Solubility : 4.14 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.72 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.26 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 51605-32-4 ]

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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