CAS RN: 395090-68-3
3-METHYL-3-(1H-PYRROL-1-YL)BUTANOICACID
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.20260605 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS395090-68-3
- Purity/Analytical Methods: >99.0%
395090-68-3 / 3-methyl-3-pyrrol-1-ylbutanoic acid
Basic Information
CAS
395090-68-3
Multi CAS
Yes
Molecular Formula
C9H13NO2
Molecular Weight
167.200000
Exact Mass
167.094629
InChI
InChI=1S/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)
InChIKey
FVUKITSPMXBMLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.01
TPSA
42.23
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
0.7
Consensus LogP
1.3
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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