![CAS 153559-45-6 Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153559-45-6.gif)
CAS RN: 153559-45-6
Methyl 4-[(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)carbonyl]benzoate
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.20250803 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS153559-45-6
- Purity/Analytical Methods: >99.0%
153559-45-6 / methyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
Basic Information
CAS
153559-45-6
Multi CAS
No
Molecular Formula
C24H28O3
Molecular Weight
364.500000
Exact Mass
364.203845
SMILES
CC1=CC2=C(C=C1C(=O)C3=CC=C(C=C3)C(=O)OC)C(CCC2(C)C)(C)C
InChI
InChI=1S/C24H28O3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25)16-7-9-17(10-8-16)22(26)27-6/h7-10,13-14H,11-12H2,1-6H3
InChIKey
DYVLPJYIGJZAKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
107.68
TPSA
43.37
LogP / Solubility
WLOGP
5.36
MLOGP
4.74
XLogP3
6.6
Consensus LogP
5.57
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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