CAS RN: 125180-42-9
N-Methoxyanhydrovobasinediol
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.20260302 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS125180-42-9
- Purity/Analytical Methods: >99.0%
125180-42-9 / (1S,12S,15Z,16S)-15-ethylidene-3-methoxy-13-methyl-19-oxa-3,13-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-2(10),4,6,8-tetraene
Basic Information
CAS
125180-42-9
Multi CAS
No
Molecular Formula
C21H26N2O2
Molecular Weight
338.400000
Exact Mass
338.199428
SMILES
C/C=C/1\CN([C@H]2CC3=C([C@@H]4C[C@H]1C2CO4)N(C5=CC=CC=C35)OC)C
InChI
InChI=1S/C21H26N2O2/c1-4-13-11-22(2)19-9-16-14-7-5-6-8-18(14)23(24-3)21(16)20-10-15(13)17(19)12-25-20/h4-8,15,17,19-20H,9-12H2,1-3H3/b13-4+/t15-,17?,19+,20+/m1/s1
InChIKey
WZEYGSAJRPIRJA-WNVLZHRLSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
98.61
TPSA
26.63
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
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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