CAS RN: 1831135-30-8
JJH260
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250222 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1831135-30-8
- Purity/Analytical Methods: >99.0%
1831135-30-8 / [7-[4-(dimethylamino)benzoyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-[2-(4-chlorophenyl)ethyl]piperidine-1-carboxylate
Basic Information
CAS
1831135-30-8
Multi CAS
No
Molecular Formula
C29H34ClN5O5
Molecular Weight
568.100000
Exact Mass
567.224847
SMILES
CN(C)C1=CC=C(C=C1)C(=O)N2CCN3C(C2)C(=O)N(C3=O)OC(=O)N4CCC(CC4)CCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H34ClN5O5/c1-31(2)24-11-7-22(8-12-24)26(36)33-17-18-34-25(19-33)27(37)35(28(34)38)40-29(39)32-15-13-21(14-16-32)4-3-20-5-9-23(30)10-6-20/h5-12,21,25H,3-4,13-19H2,1-2H3
InChIKey
RISSJZZMOJQTIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
149.96
TPSA
93.71
LogP / Solubility
WLOGP
3.89
MLOGP
3.47
XLogP3
4.4
Consensus LogP
3.92
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
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
5.5
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![CAS 1832578-30-9 Urea, N-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N’-[5-chloro-6-(2H-1,2,3-triazol-2-yl)-3-pyridinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1832578-30-9.gif)