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[ CAS No. 23806-24-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 23806-24-8
Chemical Structure| 23806-24-8
Structure of 23806-24-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23806-24-8 ]

CAS No. :23806-24-8 MDL No. :MFCD00005438
Formula : C6H6O2S Boiling Point : -
Linear Structure Formula :HOOCC4H2S(CH3) InChI Key :IFLKEBSJTZGCJG-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :90269
Synonyms :

Calculated chemistry of [ 23806-24-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.24
TPSA : 65.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.858 mg/ml ; 0.00603 mol/l
Class : Soluble
Log S (Ali) : -2.83
Solubility : 0.212 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 5.63 mg/ml ; 0.0396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 23806-24-8 ]

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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