CAS RN: 50649-61-1
4-METHOXYPHENYL 4-PROPYLBENZOATE
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock1 grade group
- Product code: LINM888226
50649-61-1 / (4-methoxyphenyl) 4-propylbenzoate
Basic Information
CAS
50649-61-1
Multi CAS
Yes
Molecular Formula
C17H18O3
Molecular Weight
270.320000
Exact Mass
270.125594
InChI
InChI=1S/C17H18O3/c1-3-4-13-5-7-14(8-6-13)17(18)20-16-11-9-15(19-2)10-12-16/h5-12H,3-4H2,1-2H3
InChIKey
BXCOVVDVVWZRDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
78.39
TPSA
35.53
LogP / Solubility
WLOGP
3.87
MLOGP
3.41
XLogP3
4.6
Consensus LogP
3.96
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
