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[ CAS No. 945526-43-2 ] {[proInfo.proName]}

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Chemical Structure| 945526-43-2
Chemical Structure| 945526-43-2
Structure of 945526-43-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 945526-43-2 ]

CAS No. :945526-43-2 MDL No. :MFCD12031591
Formula : C19H21N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :XQABBHBFHWHMKF-UHFFFAOYSA-N
M.W : 355.45 Pubchem ID :3792751
Synonyms :
c-Kit Inhibitor II;N-(4-imidazol-1-yl phenyl)sulfonamide;ISCK03, ISCK-03, ISCK 03.;Stem-Cell Factor/c-Kit Inhibitor

Calculated chemistry of [ 945526-43-2 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.21
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.95
TPSA : 72.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 4.86
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 3.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.66
Solubility : 0.00786 mg/ml ; 0.0000221 mol/l
Class : Moderately soluble
Log S (Ali) : -5.09
Solubility : 0.00291 mg/ml ; 0.00000819 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.59
Solubility : 0.0000918 mg/ml ; 0.000000258 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 945526-43-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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