CAS RN: 1218739-03-7
2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1218739-03-7
- Purity/Analytical Methods: >99.0%
1218739-03-7 / 2-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
Basic Information
CAS
1218739-03-7
Multi CAS
No
Molecular Formula
C10H15N3O2S
Molecular Weight
241.310000
Exact Mass
241.088498
SMILES
CC1=C(C(=NN1C)C)C2NC(CS2)C(=O)O
InChI
InChI=1S/C10H15N3O2S/c1-5-8(6(2)13(3)12-5)9-11-7(4-16-9)10(14)15/h7,9,11H,4H2,1-3H3,(H,14,15)
InChIKey
PIMSTSHCQXFPGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.44
TPSA
67.15
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
-1.7
Consensus LogP
-0.05
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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