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[ CAS No. 61043-86-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61043-86-5
Chemical Structure| 61043-86-5
Structure of 61043-86-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 61043-86-5 ]

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Product Details of [ 61043-86-5 ]

CAS No. :61043-86-5 MDL No. :MFCD00057848
Formula : C7H14N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :GXDLGHLJTHMDII-WISUUJSJSA-N
M.W : 206.20 Pubchem ID :7016065
Synonyms :

Calculated chemistry of [ 61043-86-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 45.57
TPSA : 132.88 Ų

Pharmacokinetics

GI absorption : Low
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) : -11.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.36
Log Po/w (XLOGP3) : -4.92
Log Po/w (WLOGP) : -2.74
Log Po/w (MLOGP) : -2.25
Log Po/w (SILICOS-IT) : -1.99
Consensus Log Po/w : -2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.38
Solubility : 49100.0 mg/ml ; 238.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.76
Solubility : 120000.0 mg/ml ; 581.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.31
Solubility : 4210.0 mg/ml ; 20.4 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 61043-86-5 ]

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:
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