![CAS 184161-94-2 1-METHYL-4-[2-(4-N-PROPYLPHENYL)ETHYNYL]BENZENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/184161-94-2.gif)
CAS RN: 184161-94-2
1-METHYL-4-[2-(4-N-PROPYLPHENYL)ETHYNYL]BENZENE
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- Product code: starshine_CAS184161-94-2
- Purity/Analytical Methods: >99.0%
184161-94-2 / 1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
Basic Information
CAS
184161-94-2
Multi CAS
No
Molecular Formula
C18H18
Molecular Weight
234.300000
Exact Mass
234.140851
SMILES
CCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C
InChI
InChI=1S/C18H18/c1-3-4-16-9-11-18(12-10-16)14-13-17-7-5-15(2)6-8-17/h5-12H,3-4H2,1-2H3
InChIKey
JTSDIGCQDCHIKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
Molar refractivity
77.6
TPSA
0.0000
LogP / Solubility
WLOGP
4.35
MLOGP
3.83
XLogP3
5.6
Consensus LogP
4.59
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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