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[ CAS No. 28320-73-2 ] {[proInfo.proName]}

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Chemical Structure| 28320-73-2
Chemical Structure| 28320-73-2
Structure of 28320-73-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28320-73-2 ]

CAS No. :28320-73-2 MDL No. :MFCD00190687
Formula : C11H19N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :GHONIQQBOSTHSL-UHFFFAOYSA-N
M.W : 289.29 Pubchem ID :7019030
Synonyms :
Chemical Name :2,2-Dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oic acid

Calculated chemistry of [ 28320-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.64
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 67.28
TPSA : 133.83 ?2

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) : -8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.79
Log Po/w (WLOGP) : -1.17
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : -0.96
Consensus Log Po/w : -0.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.41
Solubility : 113.0 mg/ml ; 0.389 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 8.31 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 11.1 mg/ml ; 0.0385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 28320-73-2 ]

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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