CAS RN: 2089227-65-4
VBIT-12
Product Availability
Choose a grade to view its available package options.
7 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2089227-65-4
- Purity/Analytical Methods: >99.0%
2089227-65-4 / 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]amino]acetic acid
Basic Information
CAS
2089227-65-4
Multi CAS
No
Molecular Formula
C25H27N3O3
Molecular Weight
417.500000
Exact Mass
417.205242
SMILES
C1CN(CCC1(C(=O)NCC(=O)O)NC2=CC=CC=C2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H27N3O3/c29-23(30)17-26-24(31)25(27-21-10-2-1-3-11-21)13-15-28(16-14-25)18-20-9-6-8-19-7-4-5-12-22(19)20/h1-12,27H,13-18H2,(H,26,31)(H,29,30)
InChIKey
JZDHWOWCHGYSGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
121.9
TPSA
81.67
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
1.7
Consensus LogP
2.76
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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