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[ CAS No. 54029-12-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 54029-12-8
Chemical Structure| 54029-12-8
Structure of 54029-12-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54029-12-8 ]

CAS No. :54029-12-8 MDL No. :MFCD00797922
Formula : C12H15N3O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :VXTGHWHFYNYFFV-UHFFFAOYSA-N
M.W : 281.33 Pubchem ID :83969
Synonyms :
Ricobendazole
Chemical Name :Methyl (6-(propylsulfinyl)-1H-benzo[d]imidazol-2-yl)carbamate

Calculated chemistry of [ 54029-12-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.9
TPSA : 103.29 ?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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 1.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.993 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.168 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0158 mg/ml ; 0.0000561 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.01

Safety of [ 54029-12-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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