Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
721970-35-0 / methyl 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
Basic Information
CAS
721970-35-0
Multi CAS
Yes
Molecular Formula
C22FH26N3O4
Molecular Weight
415.500000
Exact Mass
415.190734
InChI
InChI=1S/C22H26FN3O4/c1-29-21-18-14(20(27)15(22(28)30-2)10-26(18)13-5-6-13)8-16(23)19(21)25-9-12-4-3-7-24-17(12)11-25/h8,10,12-13,17,24H,3-7,9,11H2,1-2H3/t12-,17+/m0/s1
InChIKey
BUKHHABNOWGLMO-YVEFUNNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
111.06
TPSA
72.8
LogP / Solubility
WLOGP
2.46
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
No
Log Kp (skin permeation)
-3.51
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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