CAS RN: 100477-88-1
entadamide A
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.20250524 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS100477-88-1
- Purity/Analytical Methods: >99.0%
100477-88-1 / (E)-N-(2-hydroxyethyl)-3-methylsulfanylprop-2-enamide
SCHEMBL18297864
Basic Information
CAS
100477-88-1
Multi CAS
Yes
Molecular Formula
C6H11NO2S
Molecular Weight
161.220000
Exact Mass
161.051050
SMILES
CS/C=C/C(=O)NCCO
InChI
InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+
InChIKey
NBRCIHAGNJRRRI-GORDUTHDSA-N
Synonyms
SCHEMBL18297864
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.75
TPSA
49.33
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.4
Consensus LogP
-0.15
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.16
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)
-3.72
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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