CAS RN: 1101114-27-5
6-((1,3-Dioxoisoindolin-2-yl)oxy)hexanoic 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.20250324 | 5g | Out of stock | 15 business days | Inquiry |
1101114-27-5 / 6-(1,3-dioxoisoindol-2-yl)oxyhexanoic acid
SCHEMBL14237665 | DB-186158 | 6-[(1,3-Dihydro-1,3-dioxo-2h-isoindol-2-yl)oxy]hexanoic acid
Basic Information
CAS
1101114-27-5
Multi CAS
No
Molecular Formula
C14H15NO5
Molecular Weight
277.270000
Exact Mass
277.095023
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCCCC(=O)O
InChI
InChI=1S/C14H15NO5/c16-12(17)8-2-1-5-9-20-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)
InChIKey
ULYFTEZZAQMGPR-UHFFFAOYSA-N
Synonyms
SCHEMBL14237665
DB-186158
6-[(1,3-Dihydro-1,3-dioxo-2h-isoindol-2-yl)oxy]hexanoic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69
TPSA
83.91
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
