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[ CAS No. 7365-45-9 ] {[proInfo.proName]}

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Chemical Structure| 7365-45-9
Chemical Structure| 7365-45-9
Structure of 7365-45-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 7365-45-9 ]

CAS No. :7365-45-9 MDL No. :MFCD00006158
Formula : C8H18N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :JKMHFZQWWAIEOD-UHFFFAOYSA-N
M.W : 238.30 Pubchem ID :23831
Synonyms :
Chemical Name :2-(4-(2-Hydroxyethyl)piperazin-1-yl)ethanesulfonic acid

Calculated chemistry of [ 7365-45-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.78
TPSA : 89.46 Ų

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) : -10.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.79
Log Po/w (XLOGP3) : -4.0
Log Po/w (WLOGP) : -1.2
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : -1.33
Consensus Log Po/w : -1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.53
Solubility : 8120.0 mg/ml ; 34.1 mol/l
Class : Highly soluble
Log S (Ali) : 2.72
Solubility : 125000.0 mg/ml ; 526.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.06
Solubility : 206.0 mg/ml ; 0.863 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 7365-45-9 ]

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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