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[ CAS No. 25395-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25395-31-7
Chemical Structure| 25395-31-7
Structure of 25395-31-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25395-31-7 ]

CAS No. :25395-31-7 MDL No. :MFCD00008717
Formula : C7H12O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 176.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 25395-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.49
TPSA : 72.83 ?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) : -7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : -0.61
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -0.23
Log Po/w (SILICOS-IT) : 0.08
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.15
Solubility : 124.0 mg/ml ; 0.705 mol/l
Class : Very soluble
Log S (Ali) : -0.45
Solubility : 62.8 mg/ml ; 0.357 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.31
Solubility : 85.7 mg/ml ; 0.486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 25395-31-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:
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