CAS RN: 1335202-59-9
2-(4-(sec-butoxy)-3-cyanophenyl)-4-methylthiazole-5-carboxylic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1335202-59-9
- Purity/Analytical Methods: >99.0%
1335202-59-9 / 2-(4-butan-2-yloxy-3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
Basic Information
CAS
1335202-59-9
Multi CAS
No
Molecular Formula
C16H16N2O3S
Molecular Weight
316.400000
Exact Mass
316.088164
SMILES
CCC(C)OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
InChI
InChI=1S/C16H16N2O3S/c1-4-9(2)21-13-6-5-11(7-12(13)8-17)15-18-10(3)14(22-15)16(19)20/h5-7,9H,4H2,1-3H3,(H,19,20)
InChIKey
HNNODDVYKUBOBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.34
TPSA
83.21
LogP / Solubility
WLOGP
3.87
MLOGP
3.42
XLogP3
3.9
Consensus LogP
3.73
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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