CAS RN: 1859-42-3
Heat Shock Protein Inhibitor II
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.20251014 | 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1859-42-3
- Purity/Analytical Methods: >99.0%
1859-42-3 / (3E)-3-(1,3-benzodioxol-5-ylmethylidene)pyrrolidin-2-one
Basic Information
CAS
1859-42-3
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
C\1CNC(=O)/C1=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C12H11NO3/c14-12-9(3-4-13-12)5-8-1-2-10-11(6-8)16-7-15-10/h1-2,5-6H,3-4,7H2,(H,13,14)/b9-5+
InChIKey
IJPPHWXYOJXQMV-WEVVVXLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.17
TPSA
47.56
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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