CAS RN: 1386385-76-7
FAM azide, 6-isomer
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250907 | 1ml | Confirm by inquiry | Inquiry |
- Product code: starshine_CAS1386385-76-7
- Purity/Analytical Methods: >99.0%
1386385-76-7 / N-(3-azidopropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
Basic Information
CAS
1386385-76-7
Multi CAS
No
Molecular Formula
C24H18N4O6
Molecular Weight
458.400000
Exact Mass
458.122634
SMILES
C1=CC2=C(C=C1C(=O)NCCCN=[N+]=[N-])C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O
InChI
InChI=1S/C24H18N4O6/c25-28-27-9-1-8-26-22(31)13-2-5-16-19(10-13)24(34-23(16)32)17-6-3-14(29)11-20(17)33-21-12-15(30)4-7-18(21)24/h2-7,10-12,29-30H,1,8-9H2,(H,26,31)
InChIKey
JQDJGCPZDAATOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
118.99
TPSA
153.85
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
4
Consensus LogP
3.91
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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