CAS RN: 122999-39-7
(S)-2-(ACETYLTHIO)-4-METHYLPENTANOIC ACID
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250420 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS122999-39-7
- Purity/Analytical Methods: >99.0%
122999-39-7 / (2S)-2-acetylsulfanyl-4-methylpentanoic acid
Basic Information
CAS
122999-39-7
Multi CAS
No
Molecular Formula
C8H14O3S
Molecular Weight
190.260000
Exact Mass
190.066365
SMILES
CC(C)C[C@@H](C(=O)O)SC(=O)C
InChI
InChI=1S/C8H14O3S/c1-5(2)4-7(8(10)11)12-6(3)9/h5,7H,4H2,1-3H3,(H,10,11)/t7-/m0/s1
InChIKey
JBFQRXOFTJJNEV-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.15
TPSA
54.37
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
2
Consensus LogP
1.77
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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