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[ CAS No. 111082-76-9 ] {[proInfo.proName]}

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Chemical Structure| 111082-76-9
Chemical Structure| 111082-76-9
Structure of 111082-76-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 111082-76-9 ]

CAS No. :111082-76-9 MDL No. :MFCD00079679
Formula : C16H19NO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :MURVSBJYXHTRJQ-GFCCVEGCSA-N
M.W : 321.39 Pubchem ID :7020915
Synonyms :

Calculated chemistry of [ 111082-76-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.73
TPSA : 103.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0407 mg/ml ; 0.000127 mol/l
Class : Soluble
Log S (Ali) : -5.4
Solubility : 0.00129 mg/ml ; 0.00000402 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.1
Solubility : 0.0256 mg/ml ; 0.0000796 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 111082-76-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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