CAS RN: 157869-15-3
2-((4-Methoxyphenyl)ethynyl)benzeneaMine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS157869-15-3
- Purity/Analytical Methods: >99.0%
157869-15-3 / 2-[2-(4-methoxyphenyl)ethynyl]aniline
Basic Information
CAS
157869-15-3
Multi CAS
No
Molecular Formula
C15H13NO
Molecular Weight
223.270000
Exact Mass
223.099714
SMILES
COC1=CC=C(C=C1)C#CC2=CC=CC=C2N
InChI
InChI=1S/C15H13NO/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-5,7-8,10-11H,16H2,1H3
InChIKey
YAXVIURCVHCTST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.83
TPSA
35.25
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
3.2
Consensus LogP
2.75
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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