CAS RN: 59831-94-6
Isopropyl ferulate
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS59831-94-6
- Purity/Analytical Methods: >99.0%
59831-94-6 / propan-2-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
59831-94-6
Multi CAS
Yes
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
InChI
InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
InChIKey
KBTWMQRNUHIETA-FNORWQNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.92
TPSA
55.76
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
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
Customers Also Viewed
-
-
3-AMINO-4-CHLOROPHENYLACETIC ACID METHYL ESTER
- CAS RN: 59833-69-1
- Product Code: SSC-168398
-
-
-
-
