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[ CAS No. 57500-00-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 57500-00-2
Chemical Structure| 57500-00-2
Structure of 57500-00-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 57500-00-2 ]

CAS No. :57500-00-2 MDL No. :MFCD00012326
Formula : C6H8OS2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CLSLQQCDHOZMDT-UHFFFAOYSA-N
M.W : 160.26 Pubchem ID :62131
Synonyms :

Calculated chemistry of [ 57500-00-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.66
TPSA : 63.74 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.63 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.45
Solubility : 0.573 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.392 mg/ml ; 0.00244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 57500-00-2 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 UN#:
Hazard Statements:H227-H315-H319 Packing Group:
GHS Pictogram:
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