CAS RN: 1432900-96-3
AM694 N-pentanoic acid metabolite
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.20251105 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1432900-96-3
- Purity/Analytical Methods: >99.0%
1432900-96-3 / 5-[3-(2-iodobenzoyl)indol-1-yl]pentanoic acid
Basic Information
CAS
1432900-96-3
Multi CAS
No
Molecular Formula
C20H18INO3
Molecular Weight
447.300000
Exact Mass
447.033140
SMILES
C1=CC=C2C(=C1)C(=CN2CCCCC(=O)O)C(=O)C3=CC=CC=C3I
InChI
InChI=1S/C20H18INO3/c21-17-9-3-1-8-15(17)20(25)16-13-22(12-6-5-11-19(23)24)18-10-4-2-7-14(16)18/h1-4,7-10,13H,5-6,11-12H2,(H,23,24)
InChIKey
YRJDOAITNOJOHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
106.02
TPSA
59.3
LogP / Solubility
WLOGP
4.73
MLOGP
4.19
XLogP3
4.1
Consensus LogP
4.34
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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