CAS RN: 112237-71-5
16-O-Methyl-14,15-didehydroisovincal
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250518 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS112237-71-5
- Purity/Analytical Methods: >99.0%
112237-71-5 / (15R,17R,19S)-15-ethyl-17-methoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaene
16-O-Methyl-14,15-didehydroisovincal | 16-O-Methyl-14,15-didehydroisovincanol | MEA23771
Basic Information
CAS
112237-71-5
Multi CAS
Yes
Molecular Formula
C20H24N2O
Molecular Weight
308.400000
Exact Mass
308.188863
SMILES
CC[C@]12C[C@H](N3C4=CC=CC=C4C5=C3[C@H]1N(CC5)CC=C2)OC
InChI
InChI=1S/C20H24N2O/c1-3-20-10-6-11-21-12-9-15-14-7-4-5-8-16(14)22(17(13-20)23-2)18(15)19(20)21/h4-8,10,17,19H,3,9,11-13H2,1-2H3/t17-,19-,20+/m1/s1
InChIKey
GVXROOJTLRFORO-RLLQIKCJSA-N
Synonyms
16-O-Methyl-14,15-didehydroisovincal
16-O-Methyl-14,15-didehydroisovincanol
MEA23771
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
92.48
TPSA
17.4
LogP / Solubility
WLOGP
4.06
MLOGP
3.58
XLogP3
3.4
Consensus LogP
3.68
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-1.72
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
5
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