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[ CAS No. 31098-21-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31098-21-2
Chemical Structure| 31098-21-2
Structure of 31098-21-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31098-21-2 ]

CAS No. :31098-21-2 MDL No. :MFCD00010139
Formula : C7H11KO5S Boiling Point : -
Linear Structure Formula :- InChI Key :PNOXUQIZPBURMT-UHFFFAOYSA-M
M.W : 246.32 Pubchem ID :23682747
Synonyms :

Calculated chemistry of [ 31098-21-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.26
TPSA : 91.88 Ų

Pharmacokinetics

GI absorption : High
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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.59
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.52
Solubility : 7.45 mg/ml ; 0.0302 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 1.02 mg/ml ; 0.00414 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.97
Solubility : 26.2 mg/ml ; 0.106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 31098-21-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P272-P280-P302+P352-P362+P364-P333+P313 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:
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