CAS RN: 113900-75-7
KouMine N-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.20250106 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS113900-75-7
- Purity/Analytical Methods: >99.0%
113900-75-7 / 15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
Koumine N-oxide | 15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene | HY-N3416
Basic Information
CAS
113900-75-7
Multi CAS
Yes
Molecular Formula
C20H22N2O2
Molecular Weight
322.400000
Exact Mass
322.168128
SMILES
C[N+]1(CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C)[O-]
InChI
InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3
InChIKey
OISZCFMVBRTVHR-UHFFFAOYSA-N
Synonyms
Koumine N-oxide
15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
HY-N3416
NEA90075
MFCD23103596
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
92.01
TPSA
44.65
LogP / Solubility
WLOGP
2.95
MLOGP
2.61
XLogP3
1.9
Consensus LogP
2.49
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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