CAS RN: 5531-98-6
atherospermine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251115 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS5531-98-6
- Purity/Analytical Methods: >99.0%
5531-98-6 / 2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine
Basic Information
CAS
5531-98-6
Multi CAS
Yes
Molecular Formula
C20H23NO2
Molecular Weight
309.400000
Exact Mass
309.172879
InChI
InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3
InChIKey
UZZFAUDNCIFFPM-UHFFFAOYSA-N
Physical Properties
Melting Point
199 - 200 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
96.82
TPSA
21.7
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
4.7
Consensus LogP
4.15
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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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