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CAS 151772-66-6 Trans-4′-Methyl-[1,1′-bi(cyclohexan)]-4-one molecular structure lightbox
CAS RN: 151772-66-6

Trans-4′-Methyl-[1,1′-bi(cyclohexan)]-4-one

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250909 10g Out of stock 5-7 business days Inquiry
Batchno.20250827 1g In stock Shanghai Inquiry
  • Product code: LINT905528
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151772-66-6 / 4-(4-methylcyclohexyl)cyclohexan-1-one

Standard CAS: 151772-66-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151772-66-6
Multi CAS
No
Molecular Formula
C13H22O
Molecular Weight
194.310000
Exact Mass
194.167065
SMILES
CC1CCC(CC1)C2CCC(=O)CC2
InChI
InChI=1S/C13H22O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h10-12H,2-9H2,1H3
InChIKey
RHUNWKYRWMYYMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
58.09
TPSA
17.07

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
3.6
Consensus LogP
3.44
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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