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CAS 546-80-5 ALPHA-(-)-THUJONE molecular structure lightbox
CAS RN: 546-80-5

ALPHA-(-)-THUJONE

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260625 10mg Out of stock Inquiry
Batchno.20250216 1mg Out of stock Inquiry
Batchno.20250107 25mg Out of stock Inquiry
Batchno.20250728 5mg Out of stock Inquiry
  • Product code: starshine_CAS546-80-5
  • Purity/Analytical Methods: >99.0%
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546-80-5 / 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Standard CAS: 546-80-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
546-80-5
Multi CAS
Yes
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
InChI
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N

Physical Properties

Boiling Point
200.00 to 201.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.17
TPSA
17.07

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
2.3
Consensus LogP
2.18
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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