CAS RN: 2109802-90-4
5-(4-Methoxy-3-methylphenyl)-3-methyl-1H-pyrrole-2-carboxylic 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.20260316 | 50mg / 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2109802-90-4
- Purity/Analytical Methods: >99.0%
2109802-90-4 / 5-(4-methoxy-3-methylphenyl)-3-methyl-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
2109802-90-4
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(N2)C(=O)O)C)OC
InChI
InChI=1S/C14H15NO3/c1-8-6-10(4-5-12(8)18-3)11-7-9(2)13(15-11)14(16)17/h4-7,15H,1-3H3,(H,16,17)
InChIKey
HVVOZKTVWKBJPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.21
TPSA
62.32
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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