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CAS 1890662-66-4 4-(4-Isobutylphenyl)cyclohexanone molecular structure lightbox
CAS RN: 1890662-66-4

4-(4-Isobutylphenyl)cyclohexanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1890662-66-4
  • Purity/Analytical Methods: >99.0%
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1890662-66-4 / 4-[4-(2-methylpropyl)phenyl]cyclohexan-1-one

Standard CAS: 1890662-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1890662-66-4
Multi CAS
No
Molecular Formula
C16H22O
Molecular Weight
230.340000
Exact Mass
230.167065
SMILES
CC(C)CC1=CC=C(C=C1)C2CCC(=O)CC2
InChI
InChI=1S/C16H22O/c1-12(2)11-13-3-5-14(6-4-13)15-7-9-16(17)10-8-15/h3-6,12,15H,7-11H2,1-2H3
InChIKey
SYFKAFHWTVOTEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
71.2
TPSA
17.07

LogP / Solubility

WLOGP
4.11
MLOGP
3.62
XLogP3
3.7
Consensus LogP
3.81
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-1.21

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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