CAS RN: 1043881-31-7
AMINOCAPROIC NITRILOTRIACETIC 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.20250416 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1043881-31-7
- Purity/Analytical Methods: >99.0%
1043881-31-7 / (2S)-6-(6-aminohexanoylamino)-2-[bis(carboxymethyl)amino]hexanoic acid
Basic Information
CAS
1043881-31-7
Multi CAS
Yes
Molecular Formula
C16H29N3O7
Molecular Weight
375.420000
Exact Mass
375.200550
SMILES
C(CCC(=O)NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O)CCN
InChI
InChI=1S/C16H29N3O7/c17-8-4-1-2-7-13(20)18-9-5-3-6-12(16(25)26)19(10-14(21)22)11-15(23)24/h12H,1-11,17H2,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t12-/m0/s1
InChIKey
FHJGDBAWMRVKAB-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.75
Rotatable bonds
16
H-bond acceptors
6
H-bond donors
5
Molar refractivity
92.65
TPSA
170.26
LogP / Solubility
WLOGP
-0.28
MLOGP
-0.23
XLogP3
-5
Consensus LogP
-1.84
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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