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[ CAS No. 115655-44-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115655-44-2
Chemical Structure| 115655-44-2
Structure of 115655-44-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115655-44-2 ]

CAS No. :115655-44-2 MDL No. :MFCD06796557
Formula : C12H22N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XWBFIPVPQLAHMA-UHFFFAOYSA-N
M.W : 258.31 Pubchem ID :14537079
Synonyms :

Calculated chemistry of [ 115655-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.24
TPSA : 76.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.5
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 7.61 mg/ml ; 0.0295 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 2.83 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.34
Solubility : 1.18 mg/ml ; 0.00457 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 115655-44-2 ]

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