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[ CAS No. 110599-27-4 ] {[proInfo.proName]}

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Chemical Structure| 110599-27-4
Chemical Structure| 110599-27-4
Structure of 110599-27-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 110599-27-4 ]

CAS No. :110599-27-4 MDL No. :MFCD10699144
Formula : C6H10N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HCXMXLOUCPJOLG-UHFFFAOYSA-N
M.W : 206.15 Pubchem ID :13800747
Synonyms :

Calculated chemistry of [ 110599-27-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 41.68
TPSA : 113.96 ?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) : -7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : -0.61
Log Po/w (WLOGP) : -0.89
Log Po/w (MLOGP) : -1.46
Log Po/w (SILICOS-IT) : -1.99
Consensus Log Po/w : -0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.27
Solubility : 110.0 mg/ml ; 0.535 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 10.1 mg/ml ; 0.0488 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.43
Solubility : 561.0 mg/ml ; 2.72 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 110599-27-4 ]

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