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CAS 22518-03-2 8,9-Dehydro-7,9-diisobutyryloxythymol molecular structure lightbox
CAS RN: 22518-03-2

8,9-Dehydro-7,9-diisobutyryloxythymol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22518-03-2
  • Purity/Analytical Methods: >99.0%
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22518-03-2 / [3-hydroxy-4-[(E)-1-(2-methylpropanoyloxy)prop-1-en-2-yl]phenyl]methyl 2-methylpropanoate

Standard CAS: 22518-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22518-03-2
Multi CAS
No
Molecular Formula
C18H24O5
Molecular Weight
320.400000
Exact Mass
320.162374
SMILES
CC(C)C(=O)OCC1=CC(=C(C=C1)/C(=C/OC(=O)C(C)C)/C)O
InChI
InChI=1S/C18H24O5/c1-11(2)17(20)22-9-13(5)15-7-6-14(8-16(15)19)10-23-18(21)12(3)4/h6-9,11-12,19H,10H2,1-5H3/b13-9+
InChIKey
BZJQETVPXZIJDR-UKTHLTGXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
87.32
TPSA
72.83

LogP / Solubility

WLOGP
3.65
MLOGP
3.23
XLogP3
4.1
Consensus LogP
3.66
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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