CAS RN: 743442-01-5
3-(3-BUTYL-2,6-DIOXO-7-PENTYL-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)-PROPIONIC ACID
- Product code: SSC-183794
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 | Hong Kong | Inquiry |
743442-01-5 / 3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoic acid
Basic Information
CAS
743442-01-5
Multi CAS
Yes
Molecular Formula
C17H26N4O4
Molecular Weight
350.400000
Exact Mass
350.195405
InChI
InChI=1S/C17H26N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h3-11H2,1-2H3,(H,22,23)(H,19,24,25)
InChIKey
PTQBZCHWXIGRJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
95
TPSA
109.98
LogP / Solubility
WLOGP
1.89
MLOGP
1.68
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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