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CAS 167633-81-0 1-[(4-Ethoxyphenyl)ethynyl]-4-(4-propylcyclohexyl)benzene molecular structure lightbox
CAS RN: 167633-81-0

1-[(4-Ethoxyphenyl)ethynyl]-4-(4-propylcyclohexyl)benzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS167633-81-0
  • Purity/Analytical Methods: >99.0%
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167633-81-0 / 1-ethoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene

Standard CAS: 167633-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167633-81-0
Multi CAS
No
Molecular Formula
C25H30O
Molecular Weight
346.500000
Exact Mass
346.229666
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OCC
InChI
InChI=1S/C25H30O/c1-3-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26-4-2/h10-13,16-20,23H,3-5,8-9,14-15H2,1-2H3
InChIKey
ADQFOQFNQXFZLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
109.64
TPSA
9.23

LogP / Solubility

WLOGP
6.56
MLOGP
5.79
XLogP3
8.2
Consensus LogP
6.85
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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