CAS RN: 4499-40-5
CHOLINE THIEOPHYLLINATE
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.20251105 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS4499-40-5
- Purity/Analytical Methods: >99.0%
4499-40-5 / 1,3-dimethyl-2-oxopurin-6-olate;2-hydroxyethyl(trimethyl)azanium
Basic Information
CAS
4499-40-5
Multi CAS
Yes
Molecular Formula
C12H21N5O3
Molecular Weight
283.330000
Exact Mass
283.164440
InChI
InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3,12H,1-2H3;7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
SOELXOBIIIBLRJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
72.3
TPSA
96
LogP / Solubility
WLOGP
-1.62
MLOGP
-1.42
XLogP3
-1.62
Consensus LogP
-1.55
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.39
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)
-5.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2-Ethylbenzenethiol
- CAS RN: 4500-58-7
- Product Code: starshine_CAS4500-58-7
- Purity/Analytical method: >99.0%
-
-
-
-
