CAS RN: 220524-71-0
Green DND-26
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250826 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: ICTD5754
- Purity/Analytical Methods: >95.0%(HPLC)
220524-71-0 / 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-(dimethylamino)ethyl]propanamide
Basic Information
CAS
220524-71-0
Multi CAS
No
Molecular Formula
C18H25BF2N4O
Molecular Weight
362.200000
Exact Mass
362.208948
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCN(C)C)C)C)(F)F
InChI
InChI=1S/C18H25BF2N4O/c1-13-11-14(2)24-17(13)12-16-6-5-15(25(16)19(24,20)21)7-8-18(26)22-9-10-23(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,22,26)
InChIKey
SXZBATLAPYSXND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.46
TPSA
40.28
LogP / Solubility
WLOGP
2.16
MLOGP
1.92
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
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
2.5
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