CAS RN: 81053-49-8
Methyl 4-prenyloxycinnamate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS81053-49-8
- Purity/Analytical Methods: >99.0%
81053-49-8 / methyl (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoate
Basic Information
CAS
81053-49-8
Multi CAS
Yes
Molecular Formula
C15H18O3
Molecular Weight
246.300000
Exact Mass
246.125594
InChI
InChI=1S/C15H18O3/c1-12(2)10-11-18-14-7-4-13(5-8-14)6-9-15(16)17-3/h4-10H,11H2,1-3H3/b9-6+
InChIKey
DBMLKNYVORYESN-RMKNXTFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
72.42
TPSA
35.53
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-1.94
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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