CAS RN: 721958-87-8
CHEMBRDG-BB 9070525
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.20260128 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS721958-87-8
- Purity/Analytical Methods: >99.0%
721958-87-8 / 2-[(5-methylthiophen-2-yl)methylamino]ethanol
Basic Information
CAS
721958-87-8
Multi CAS
No
Molecular Formula
C8H13NOS
Molecular Weight
171.260000
Exact Mass
171.071785
InChI
InChI=1S/C8H13NOS/c1-7-2-3-8(11-7)6-9-4-5-10/h2-3,9-10H,4-6H2,1H3
InChIKey
CPRWEWWOBOJKMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.85
TPSA
32.26
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
0.7
Consensus LogP
0.95
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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