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[ CAS No. 28708-32-9 ] {[proInfo.proName]}

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Chemical Structure| 28708-32-9
Chemical Structure| 28708-32-9
Structure of 28708-32-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28708-32-9 ]

CAS No. :28708-32-9 MDL No. :MFCD03788309
Formula : C13H18O9 Boiling Point : -
Linear Structure Formula :- InChI Key :IHNHAHWGVLXCCI-PFGBXZAXSA-N
M.W : 318.28 Pubchem ID :9797055
Synonyms :

Calculated chemistry of [ 28708-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.69
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.72
TPSA : 114.43 ?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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.86
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 7.27 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (Ali) : -2.65
Solubility : 0.713 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.5
Solubility : 101.0 mg/ml ; 0.317 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.29

Safety of [ 28708-32-9 ]

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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