CAS RN: 85583-83-1
1-(4-N-BUTYLPHENYL)-2-(4-ETHOXYPHENYL)ACETYLENE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS85583-83-1
- Purity/Analytical Methods: >99.0%
85583-83-1 / 1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene
Basic Information
CAS
85583-83-1
Multi CAS
No
Molecular Formula
C20H22O
Molecular Weight
278.400000
Exact Mass
278.167065
InChI
InChI=1S/C20H22O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h7-10,13-16H,3-6H2,1-2H3
InChIKey
ULERJJLPGXLNFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
88.65
TPSA
9.23
LogP / Solubility
WLOGP
4.83
MLOGP
4.26
XLogP3
6.2
Consensus LogP
5.1
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
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)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 85594-02-1
- Product Code: starshine_CAS85594-02-1
- Purity/Analytical method: >99.0%
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