CAS RN: 1091621-63-4
Loxoprofen related coMpound 1
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260524 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1091621-63-4
- Purity/Analytical Methods: >99.0%
1091621-63-4 / [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
Loxoprofen L-Methol Ester | (1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate | Benzeneacetic acid, alpha-methyl-4-[(2-oxocyclopentyl)methyl]-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester
Basic Information
CAS
1091621-63-4
Multi CAS
Yes
Molecular Formula
C25H36O3
Molecular Weight
384.600000
Exact Mass
384.266445
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(C)C2=CC=C(C=C2)CC3CCCC3=O)C(C)C
InChI
InChI=1S/C25H36O3/c1-16(2)22-13-8-17(3)14-24(22)28-25(27)18(4)20-11-9-19(10-12-20)15-21-6-5-7-23(21)26/h9-12,16-18,21-22,24H,5-8,13-15H2,1-4H3/t17-,18?,21?,22+,24-/m1/s1
InChIKey
MNUZBJYKHVLXNM-NGSYBMAUSA-N
Synonyms
Loxoprofen L-Methol Ester
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate
Benzeneacetic acid, alpha-methyl-4-[(2-oxocyclopentyl)methyl]-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester
Loxoprofen Related Compound 14; alpha-Methyl-4-[(2-oxocyclopentyl)methyl]-benzeneacetic Acid (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl Ester
Loxoprofen L-menthol ester
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
112.13
TPSA
43.37
LogP / Solubility
WLOGP
5.71
MLOGP
5.04
XLogP3
6.2
Consensus LogP
5.65
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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