CAS RN: 189008-33-1
2-(p-Tolylethynyl)benzaldehyde
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: LINT887766
189008-33-1 / 2-[2-(4-methylphenyl)ethynyl]benzaldehyde
Basic Information
CAS
189008-33-1
Multi CAS
No
Molecular Formula
C16H12O
Molecular Weight
220.260000
Exact Mass
220.088815
SMILES
CC1=CC=C(C=C1)C#CC2=CC=CC=C2C=O
InChI
InChI=1S/C16H12O/c1-13-6-8-14(9-7-13)10-11-15-4-2-3-5-16(15)12-17/h2-9,12H,1H3
InChIKey
WBXZJUGIVVHLBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.99
TPSA
17.07
LogP / Solubility
WLOGP
3.21
MLOGP
2.82
XLogP3
4.1
Consensus LogP
3.38
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-1.79
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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