CAS RN: 2237942-08-2
MC180295
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.20260330 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2237942-08-2
- Purity/Analytical Methods: >99.0%
2237942-08-2 / [4-amino-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(2-nitrophenyl)methanone
Basic Information
CAS
2237942-08-2
Multi CAS
No
Molecular Formula
C17H18N4O3S
Molecular Weight
358.400000
Exact Mass
358.109962
SMILES
C1C[C@H]2C[C@@H]1C[C@@H]2NC3=NC(=C(S3)C(=O)C4=CC=CC=C4[N+](=O)[O-])N
InChI
InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9-,10+,12+/m1/s1
InChIKey
JRNXAQINDCOHGS-SCVCMEIPSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
95.91
TPSA
111.15
LogP / Solubility
WLOGP
3.47
MLOGP
3.07
XLogP3
4.7
Consensus LogP
3.74
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
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
6.5
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![CAS 2239295-69-1 IN1776, (4,8-Bis(4-chloro-5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2239295-69-1.gif)
