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[ CAS No. 1093119-54-0 ] {[proInfo.proName]}

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Chemical Structure| 1093119-54-0
Chemical Structure| 1093119-54-0
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Product Details of [ 1093119-54-0 ]

CAS No. :1093119-54-0 MDL No. :MFCD30496700
Formula : C21H20N2O3S Boiling Point : -
Linear Structure Formula :- InChI Key :IVQVBMWPWPTSNO-UHFFFAOYSA-N
M.W : 380.46 Pubchem ID :59599728
Synonyms :
Chemical Name :2-Hydroxy-6-(5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl)-1-naphthaldehyde

Calculated chemistry of [ 1093119-54-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 115.6
TPSA : 89.09 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.73
Solubility : 0.00713 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble
Log S (Ali) : -5.34
Solubility : 0.00172 mg/ml ; 0.00000452 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00196 mg/ml ; 0.00000514 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.97

Safety of [ 1093119-54-0 ]

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

Application In Synthesis of [ 1093119-54-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1093119-54-0 ]
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