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[ CAS No. 22381-54-0 ] {[proInfo.proName]}

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Chemical Structure| 22381-54-0
Chemical Structure| 22381-54-0
Structure of 22381-54-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22381-54-0 ]

CAS No. :22381-54-0 MDL No. :MFCD00041757
Formula : C9H12O3S Boiling Point : -
Linear Structure Formula :- InChI Key :QJFIXBNLKARINT-UHFFFAOYSA-N
M.W : 200.26 Pubchem ID :89682
Synonyms :
Chemical Name :2-Tosylethanol

Calculated chemistry of [ 22381-54-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.47
TPSA : 62.75 ?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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.49
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.01 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.8 mg/ml ; 0.014 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.225 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 22381-54-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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