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[ CAS No. 125483-57-0 ] {[proInfo.proName]}

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Chemical Structure| 125483-57-0
Chemical Structure| 125483-57-0
Structure of 125483-57-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 125483-57-0 ]

CAS No. :125483-57-0 MDL No. :MFCD29918468
Formula : C19H23NO5S Boiling Point : No data available
Linear Structure Formula :- InChI Key :VMURDJGCQYSKKE-UHFFFAOYSA-N
M.W : 377.46 Pubchem ID :88028599
Synonyms :

Calculated chemistry of [ 125483-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.63
TPSA : 115.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.37
Log Po/w (XLOGP3) : 0.16
Log Po/w (WLOGP) : 3.78
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.92 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 2.77 mg/ml ; 0.00735 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.219 mg/ml ; 0.000581 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 125483-57-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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