CAS RN: 191668-22-1
4-(4-METHYLPHENYL)-1H-PYRROLE-3-CARBOXYLIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250105 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS191668-22-1
- Purity/Analytical Methods: >99.0%
191668-22-1 / 4-(4-methylphenyl)-1H-pyrrole-3-carboxylic acid
Basic Information
CAS
191668-22-1
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
CC1=CC=C(C=C1)C2=CNC=C2C(=O)O
InChI
InChI=1S/C12H11NO2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15/h2-7,13H,1H3,(H,14,15)
InChIKey
ZAJLJBWVJBNSMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
57.93
TPSA
53.09
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly 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)
-2.04
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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