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[ CAS No. 460994-47-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 460994-47-2
Chemical Structure| 460994-47-2
Structure of 460994-47-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 460994-47-2 ]

CAS No. :460994-47-2 MDL No. :MFCD03114921
Formula : C15H12BrNO5S Boiling Point : -
Linear Structure Formula :- InChI Key :NFOIEEPIYDXZNN-UHFFFAOYSA-N
M.W : 398.23 Pubchem ID :1448335
Synonyms :
Chemical Name :N-(6-Acetylbenzo[d][1,3]dioxol-5-yl)-2-bromobenzenesulfonamide

Calculated chemistry of [ 460994-47-2 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.51
TPSA : 90.08 Ų

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 : Yes
Log Kp (skin permeation) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 4.07
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0144 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble
Log S (Ali) : -4.75
Solubility : 0.00703 mg/ml ; 0.0000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000698 mg/ml ; 0.00000175 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 460994-47-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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