CAS RN: 1438805-05-0
3-(2-formyl-1H-indol-1-yl)propanoic 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.20250201 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1438805-05-0
- Purity/Analytical Methods: >99.0%
1438805-05-0 / 3-(2-formylindol-1-yl)propanoic acid
Basic Information
CAS
1438805-05-0
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
C1=CC=C2C(=C1)C=C(N2CCC(=O)O)C=O
InChI
InChI=1S/C12H11NO3/c14-8-10-7-9-3-1-2-4-11(9)13(10)6-5-12(15)16/h1-4,7-8H,5-6H2,(H,15,16)
InChIKey
XJWRORSJFWYSEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.58
TPSA
59.3
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.2
Consensus LogP
1.61
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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