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[ CAS No. 1228280-29-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1228280-29-2
Chemical Structure| 1228280-29-2
Structure of 1228280-29-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1228280-29-2 ]

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Product Details of [ 1228280-29-2 ]

CAS No. :1228280-29-2 MDL No. :MFCD29059915
Formula : C18H16N4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :WCEDGRTWDSHZHF-UHFFFAOYSA-N
M.W : 352.41 Pubchem ID :46234348
Synonyms :

Calculated chemistry of [ 1228280-29-2 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.06
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 98.93
TPSA : 125.35 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 3.07

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 : 0.0066 mg/ml ; 0.0000187 mol/l
Class : Moderately soluble
Log S (Ali) : -6.46
Solubility : 0.000123 mg/ml ; 0.000000348 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.32
Solubility : 0.00017 mg/ml ; 0.000000483 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.3

Safety of [ 1228280-29-2 ]

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 [ 1228280-29-2 ]

* 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 [ 1228280-29-2 ]

[ 1228280-29-2 ] Synthesis Path-Downstream   1~2

  • 2
  • ethyl 5-(4-methylbenzamido)-2-(phenylamino)thiazole-4-carboxylate [ No CAS ]
  • [ 1228280-29-2 ]
YieldReaction ConditionsOperation in experiment
43% With ammonia In tetrahydrofuran; methanol at 80℃; for 12h; Sealed tube;
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