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CAS 22518-08-7 8-Hydroxy-9,10-diisobutyryloxythymol molecular structure lightbox
CAS RN: 22518-08-7

8-Hydroxy-9,10-diisobutyryloxythymol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS22518-08-7
  • Purity/Analytical Methods: >99.0%
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22518-08-7 / [2-hydroxy-2-(2-hydroxy-4-methylphenyl)-3-(2-methylpropanoyloxy)propyl] 2-methylpropanoate

Standard CAS: 22518-08-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22518-08-7
Multi CAS
No
Molecular Formula
C18H26O6
Molecular Weight
338.400000
Exact Mass
338.172939
SMILES
CC1=CC(=C(C=C1)C(COC(=O)C(C)C)(COC(=O)C(C)C)O)O
InChI
InChI=1S/C18H26O6/c1-11(2)16(20)23-9-18(22,10-24-17(21)12(3)4)14-7-6-13(5)8-15(14)19/h6-8,11-12,19,22H,9-10H2,1-5H3
InChIKey
OQYPKKAXTUWISE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
88.33
TPSA
93.06

LogP / Solubility

WLOGP
2.29
MLOGP
2.03
XLogP3
3.3
Consensus LogP
2.54
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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