![CAS 1486961-58-3 Hexanoic acid, 3-[[[3-(aminomethyl)-5-methyl-1-oxohexyl]amino]methyl]-5-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1486961-58-3.gif)
CAS RN: 1486961-58-3
Hexanoic acid, 3-[[[3-(aminomethyl)-5-methyl-1-oxohexyl]amino]methyl]-5-methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251105 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1486961-58-3
- Purity/Analytical Methods: >99.0%
1486961-58-3 / 3-[[[3-(aminomethyl)-5-methylhexanoyl]amino]methyl]-5-methylhexanoic acid
Basic Information
CAS
1486961-58-3
Multi CAS
No
Molecular Formula
C16H32N2O3
Molecular Weight
300.440000
Exact Mass
300.241293
SMILES
CC(C)CC(CC(=O)NCC(CC(C)C)CC(=O)O)CN
InChI
InChI=1S/C16H32N2O3/c1-11(2)5-13(9-17)7-15(19)18-10-14(6-12(3)4)8-16(20)21/h11-14H,5-10,17H2,1-4H3,(H,18,19)(H,20,21)
InChIKey
KXJVUOJBMMSNHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.88
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
3
Molar refractivity
84.82
TPSA
92.42
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
-0.4
Consensus LogP
1.28
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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