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[ CAS No. 162166-99-6 ] {[proInfo.proName]}

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Chemical Structure| 162166-99-6
Chemical Structure| 162166-99-6
Structure of 162166-99-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 162166-99-6 ]

CAS No. :162166-99-6 MDL No. :MFCD06795963
Formula : C12H23NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :NEZJCDLNARUJSX-UHFFFAOYSA-N
M.W : 293.38 Pubchem ID :22647269
Synonyms :

Calculated chemistry of [ 162166-99-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.26
TPSA : 81.29 ?2

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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 2.5 mg/ml ; 0.00852 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.76 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.72
Solubility : 5.54 mg/ml ; 0.0189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.41

Safety of [ 162166-99-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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