CAS RN: 16958-25-1
(R)-3-METHYL-PENTANOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250912 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS16958-25-1
- Purity/Analytical Methods: >99.0%
16958-25-1 / (3R)-3-methylpentanoic acid
Basic Information
CAS
16958-25-1
Multi CAS
No
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
CC[C@@H](C)CC(=O)O
InChI
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1
InChIKey
IGIDLTISMCAULB-RXMQYKEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.71
TPSA
37.3
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.36
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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