CAS RN: 20960-92-3
Thiomorpholine-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251215 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS20960-92-3
- Purity/Analytical Methods: >99.0%
20960-92-3 / thiomorpholine-3-carboxylic acid
Basic Information
CAS
20960-92-3
Multi CAS
No
Molecular Formula
C5H9NO2S
Molecular Weight
147.200000
Exact Mass
147.035400
SMILES
C1CSCC(N1)C(=O)O
InChI
InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
JOKIQGQOKXGHDV-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
36.75
TPSA
49.33
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.2
XLogP3
-2.4
Consensus LogP
-0.94
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very 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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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