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[ CAS No. 1045709-32-7 ] {[proInfo.proName]}

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Chemical Structure| 1045709-32-7
Chemical Structure| 1045709-32-7
Structure of 1045709-32-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1045709-32-7 ]

CAS No. :1045709-32-7 MDL No. :MFCD16652332
Formula : C12H20N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :RXBYDYSXIHJXNO-UHFFFAOYSA-N
M.W : 288.30 Pubchem ID :54594442
Synonyms :

Calculated chemistry of [ 1045709-32-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 74.2
TPSA : 117.12 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) : -12.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : -6.19
Log Po/w (WLOGP) : -2.39
Log Po/w (MLOGP) : -1.5
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : -1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : 2.34
Solubility : 62800.0 mg/ml ; 218.0 mol/l
Class : Highly soluble
Log S (Ali) : 4.41
Solubility : 7460000.0 mg/ml ; 25900.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.96
Solubility : 31.5 mg/ml ; 0.109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.46

Safety of [ 1045709-32-7 ]

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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