CAS RN: 1253740-09-8
6-Acetonyl-N-methyl-dihydrodecarine
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.20260511 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1253740-09-8
- Purity/Analytical Methods: >99.0%
1253740-09-8 / 1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one
Basic Information
CAS
1253740-09-8
Multi CAS
No
Molecular Formula
C23H21NO5
Molecular Weight
391.400000
Exact Mass
391.141973
SMILES
CC(=O)CC1C2=C(C=CC(=C2OC)O)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5
InChI
InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3
InChIKey
UTNGZOZDCCIQFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.26
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.17
TPSA
68.23
LogP / Solubility
WLOGP
4.42
MLOGP
3.91
XLogP3
3.6
Consensus LogP
3.98
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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