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 | Beijing | Inquiry |
848555-92-0 / 2-acetamido-3-imidazol-1-ylpropanoic acid
Basic Information
CAS
848555-92-0
Multi CAS
No
Molecular Formula
C8H11N3O3
Molecular Weight
197.190000
Exact Mass
197.080041
InChI
InChI=1S/C8H11N3O3/c1-6(12)10-7(8(13)14)4-11-3-2-9-5-11/h2-3,5,7H,4H2,1H3,(H,10,12)(H,13,14)
InChIKey
QLKSIYOKZPTJTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.47
TPSA
84.22
LogP / Solubility
WLOGP
-0.53
MLOGP
-0.46
XLogP3
-1.1
Consensus LogP
-0.7
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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