CAS RN: 1186496-68-3
11-Hydroxycodaphniphylline
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.20250820 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1186496-68-3
- Purity/Analytical Methods: >99.0%
1186496-68-3 / 1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(8-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)propan-1-one
11-Hydroxycodaphniphylline | 1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(8-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)propan-1-one
Basic Information
CAS
1186496-68-3
Multi CAS
Yes
Molecular Formula
C30H47NO4
Molecular Weight
485.700000
Exact Mass
485.350509
SMILES
CC(C)C1CCC2(C3CC(C45CCCC4C2(C1N5C3)CCC(=O)C6(COC7(CCC6O7)C)C)O)C
InChI
InChI=1S/C30H47NO4/c1-18(2)20-8-12-27(4)19-15-23(33)30-11-6-7-21(30)29(27,25(20)31(30)16-19)14-9-22(32)26(3)17-34-28(5)13-10-24(26)35-28/h18-21,23-25,33H,6-17H2,1-5H3
InChIKey
JENRSDUHJGGCGW-UHFFFAOYSA-N
Synonyms
11-Hydroxycodaphniphylline
1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(8-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)propan-1-one
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.97
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
133.59
TPSA
59
LogP / Solubility
WLOGP
4.94
MLOGP
4.38
XLogP3
4.4
Consensus LogP
4.57
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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