CAS RN: 4380-89-6
Hexanoic acid, 3-methylene-
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.20260602 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS4380-89-6
- Purity/Analytical Methods: >99.0%
4380-89-6 / 3-methylidenehexanoic acid
Basic Information
CAS
4380-89-6
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
InChI
InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
ZAXXTXNUKUKYJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
36.3
TPSA
37.3
LogP / Solubility
WLOGP
1.82
MLOGP
1.59
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
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)
-2.21
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
1.5
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