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CAS 22518-06-5 10-isobutyryloxy-8,9-epoxythymol isobutyrate molecular structure lightbox
CAS RN: 22518-06-5

10-isobutyryloxy-8,9-epoxythymol isobutyrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22518-06-5
  • Purity/Analytical Methods: >99.0%
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22518-06-5 / [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate

Standard CAS: 22518-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22518-06-5
Multi CAS
No
Molecular Formula
C18H24O5
Molecular Weight
320.400000
Exact Mass
320.162374
SMILES
CC1=CC(=C(C=C1)C2(CO2)COC(=O)C(C)C)OC(=O)C(C)C
InChI
InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3
InChIKey
OLARKEMZPWGFJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
85.08
TPSA
65.13

LogP / Solubility

WLOGP
2.98
MLOGP
2.64
XLogP3
3.3
Consensus LogP
2.97
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-2.56

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

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