CAS RN: 21256-15-5
2-(2,4-DIPHENYL-1,3-THIAZOL-5-YL)ACETIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS21256-15-5
- Purity/Analytical Methods: >99.0%
21256-15-5 / 2-(2,4-diphenyl-1,3-thiazol-5-yl)acetic acid
Basic Information
CAS
21256-15-5
Multi CAS
No
Molecular Formula
C17H13NO2S
Molecular Weight
295.400000
Exact Mass
295.066700
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C17H13NO2S/c19-15(20)11-14-16(12-7-3-1-4-8-12)18-17(21-14)13-9-5-2-6-10-13/h1-10H,11H2,(H,19,20)
InChIKey
WNGOHXAHAKLKAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.33
TPSA
50.19
LogP / Solubility
WLOGP
4.1
MLOGP
3.62
XLogP3
4.6
Consensus LogP
4.11
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
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)
-1.61
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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