CAS RN: 1239233-86-3
2-(3-Carbamoyl-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.20260218 | 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC916213
1239233-86-3 / 2-[3-carbamoyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Basic Information
CAS
1239233-86-3
Multi CAS
No
Molecular Formula
C16H18N2O4S
Molecular Weight
334.400000
Exact Mass
334.098728
SMILES
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C(=O)N)C(=O)O
InChI
InChI=1S/C16H18N2O4S/c1-8(2)7-22-12-5-4-10(6-11(12)14(17)19)15-18-9(3)13(23-15)16(20)21/h4-6,8H,7H2,1-3H3,(H2,17,19)(H,20,21)
InChIKey
ITMGNZBRUWAGOZ-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
88.1
TPSA
102.51
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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