CAS RN: 4165-34-8
2-n-propylthiazolidine-4-carboxylic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4165-34-8
- Purity/Analytical Methods: >99.0%
4165-34-8 / 2-propyl-1,3-thiazolidine-4-carboxylic acid
Basic Information
CAS
4165-34-8
Multi CAS
Yes
Molecular Formula
C7H13NO2S
Molecular Weight
175.250000
Exact Mass
175.066700
InChI
InChI=1S/C7H13NO2S/c1-2-3-6-8-5(4-11-6)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)
InChIKey
QIJPWSGHURHDHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.71
TPSA
49.33
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
-1
Consensus LogP
0.23
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
