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[ CAS No. 5408-52-6 ] {[proInfo.proName]}

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Chemical Structure| 5408-52-6
Chemical Structure| 5408-52-6
Structure of 5408-52-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5408-52-6 ]

CAS No. :5408-52-6 MDL No. :MFCD00038974
Formula : C11H23N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HOMROMWVNDUGRI-RVZXSAGBSA-N
M.W : 293.32 Pubchem ID :79415
Synonyms :

Calculated chemistry of [ 5408-52-6 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 6.0
Molar Refractivity : 70.54
TPSA : 189.96 Ų

Pharmacokinetics

GI absorption : Low
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) : -14.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.28
Log Po/w (XLOGP3) : -9.2
Log Po/w (WLOGP) : -1.21
Log Po/w (MLOGP) : -5.88
Log Po/w (SILICOS-IT) : -0.72
Consensus Log Po/w : -3.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 4.73
Solubility : 15800000.0 mg/ml ; 53900.0 mol/l
Class : Highly soluble
Log S (Ali) : 6.01
Solubility : 298000000.0 mg/ml ; 1020000.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.18
Solubility : 193.0 mg/ml ; 0.658 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03

Safety of [ 5408-52-6 ]

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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