![CAS 26165-63-9 [4-(2,5-DIMETHYL-1H-PYRROL-1-YL)PHENYL]-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/26165-63-9.gif)
CAS RN: 26165-63-9
[4-(2,5-DIMETHYL-1H-PYRROL-1-YL)PHENYL]-ACETIC ACID
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS26165-63-9
- Purity/Analytical Methods: >99.0%
26165-63-9 / 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
Basic Information
CAS
26165-63-9
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)CC(=O)O)C
InChI
InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
InChIKey
OJKIUURDWZWFAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.58
TPSA
42.23
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2616-64-0 (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2616-64-0.gif)
