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CAS 61955-76-8 9-Hydroxythymol molecular structure lightbox
CAS RN: 61955-76-8

9-Hydroxythymol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS61955-76-8
  • Purity/Analytical Methods: >99.0%
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61955-76-8 / 2-(1-hydroxypropan-2-yl)-5-methylphenol

Standard CAS: 61955-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61955-76-8
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
InChI
InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3
InChIKey
CLJPRXFHCRIUKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.34
TPSA
40.46

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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