CAS RN: 140701-69-5
Scandine Nb-oxide
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.20260222 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS140701-69-5
- Purity/Analytical Methods: >99.0%
140701-69-5 / methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Basic Information
CAS
140701-69-5
Multi CAS
No
Molecular Formula
C21H22N2O4
Molecular Weight
366.400000
Exact Mass
366.157957
SMILES
COC(=O)[C@]12C[C@@]3(C=CC[N@+]4([C@@H]3[C@@]1(CC4)C5=CC=CC=C5NC2=O)[O-])C=C
InChI
InChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1
InChIKey
JFEXDLSGCZTMEH-FCBYNPDFSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.35
TPSA
78.46
LogP / Solubility
WLOGP
2.27
MLOGP
2.02
XLogP3
1.9
Consensus LogP
2.06
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-3.34
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
7
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