CAS RN: 1239233-87-4
2-(3-Carboxy-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251122 | 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC916221
1239233-87-4 / 2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Basic Information
CAS
1239233-87-4
Multi CAS
No
Molecular Formula
C16H17NO5S
Molecular Weight
335.400000
Exact Mass
335.082744
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H17NO5S/c1-8(2)7-22-12-5-4-10(6-11(12)15(18)19)14-17-9(3)13(23-14)16(20)21/h4-6,8H,7H2,1-3H3,(H,18,19)(H,20,21)
InChIKey
WSCLTDCYZOTAKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.54
TPSA
96.72
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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