CAS RN: 151213-16-0
BAY-Y 3118
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.20260318 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS151213-16-0
- Purity/Analytical Methods: >99.0%
151213-16-0 / 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Basic Information
CAS
151213-16-0
Multi CAS
No
Molecular Formula
C20H21ClFN3O3
Molecular Weight
405.800000
Exact Mass
405.125547
SMILES
C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F
InChI
InChI=1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
InChIKey
VRXORHRXNRJZCQ-ZUZCIYMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.13
TPSA
74.57
LogP / Solubility
WLOGP
3.02
MLOGP
2.68
XLogP3
1.3
Consensus LogP
2.33
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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