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[ CAS No. 1279039-31-4 ] {[proInfo.proName]}

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Chemical Structure| 1279039-31-4
Chemical Structure| 1279039-31-4
Structure of 1279039-31-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1279039-31-4 ]

CAS No. :1279039-31-4 MDL No. :MFCD09954282
Formula : C13H16N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VCZIKOUKWSDDIU-MNOVXSKESA-N
M.W : 264.28 Pubchem ID :45072637
Synonyms :

Calculated chemistry of [ 1279039-31-4 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 71.1
TPSA : 87.66 Ų

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) : -8.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : -1.44
Log Po/w (WLOGP) : 0.2
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : 0.41
Consensus Log Po/w : -0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.41
Solubility : 103.0 mg/ml ; 0.39 mol/l
Class : Very soluble
Log S (Ali) : 0.1
Solubility : 334.0 mg/ml ; 1.27 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.635 mg/ml ; 0.0024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.06

Safety of [ 1279039-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

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