CAS RN: 1952336-78-5
RCS-4 M11 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.20250102 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1952336-78-5
- Purity/Analytical Methods: >99.0%
1952336-78-5 / 5-[3-(4-hydroxybenzoyl)indol-1-yl]pentan-2-one
Basic Information
CAS
1952336-78-5
Multi CAS
No
Molecular Formula
C20H19NO3
Molecular Weight
321.400000
Exact Mass
321.136493
SMILES
CC(=O)CCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H19NO3/c1-14(22)5-4-12-21-13-18(17-6-2-3-7-19(17)21)20(24)15-8-10-16(23)11-9-15/h2-3,6-11,13,23H,4-5,12H2,1H3
InChIKey
PAMVOBREECCUAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.39
TPSA
59.3
LogP / Solubility
WLOGP
3.95
MLOGP
3.49
XLogP3
2.9
Consensus LogP
3.45
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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