Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
67838-90-8 / 3-(1-methylpyrrol-2-yl)propanoic acid
Basic Information
CAS
67838-90-8
Multi CAS
No
Molecular Formula
C8H11NO2
Molecular Weight
153.180000
Exact Mass
153.078979
InChI
InChI=1S/C8H11NO2/c1-9-6-2-3-7(9)4-5-8(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)
InChIKey
XSAZQIFVNCTKEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.37
TPSA
42.23
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
0.5
Consensus LogP
0.82
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-2.91
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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