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CAS 40790-56-5 2,6-Dimethyl-2-cyclohexen-1-one molecular structure lightbox
CAS RN: 40790-56-5

2,6-Dimethyl-2-cyclohexen-1-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251017 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS40790-56-5
  • Purity/Analytical Methods: >99.0%
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40790-56-5 / 2,6-dimethylcyclohex-2-en-1-one

Standard CAS: 40790-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40790-56-5
Multi CAS
No
Molecular Formula
C8H12O
Molecular Weight
124.180000
Exact Mass
124.088815
InChI
InChI=1S/C8H12O/c1-6-4-3-5-7(2)8(6)9/h4,7H,3,5H2,1-2H3
InChIKey
OBDPTOBECPVDMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.62
H-bond acceptors
1
Molar refractivity
37.16
TPSA
17.07

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.81
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-2.11

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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