CAS RN: 1245-00-7
(16R)-18,19-Didehydro-17-hydroxycorynan-16-carboxylic acid methyl ester
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.20250304 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1245-00-7
- Purity/Analytical Methods: >99.0%
1245-00-7 / methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
Basic Information
CAS
1245-00-7
Multi CAS
No
Molecular Formula
C21H26N2O3
Molecular Weight
354.400000
Exact Mass
354.194343
SMILES
COC(=O)[C@@H](CO)[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3
InChI
InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17-,19-/m0/s1
InChIKey
JGKCGXVOATXMRM-UHEFJODHSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
9
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.7
TPSA
65.56
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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