[email protected]
CAS 22518-07-6 8,9-epoxyl-3-isobutyryloxy-10-(2-methylbutanoyl)thymol molecular structure lightbox
CAS RN: 22518-07-6

8,9-epoxyl-3-isobutyryloxy-10-(2-methylbutanoyl)thymol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22518-07-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

22518-07-6 / [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate

Standard CAS: 22518-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22518-07-6
Multi CAS
No
Molecular Formula
C19H26O5
Molecular Weight
334.400000
Exact Mass
334.178024
SMILES
CCC(C)C(=O)OCC1(CO1)C2=C(C=C(C=C2)C)OC(=O)C(C)C
InChI
InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3
InChIKey
DBEFONQGRSUFQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
89.7
TPSA
65.13

LogP / Solubility

WLOGP
3.37
MLOGP
2.98
XLogP3
3.7
Consensus LogP
3.35
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us