CAS RN: 115610-31-6
CINNAMYLISOFERULATE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260311 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS115610-31-6
- Purity/Analytical Methods: >99.0%
115610-31-6 / [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Cinnamyl isoferulate | [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate | orb1682939
Basic Information
CAS
115610-31-6
Multi CAS
Yes
Molecular Formula
C19H18O4
Molecular Weight
310.300000
Exact Mass
310.120509
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/C2=CC=CC=C2)O
InChI
InChI=1S/C19H18O4/c1-22-18-11-9-16(14-17(18)20)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+
InChIKey
CTPBHCOTQOOMTN-JPFJJCCVSA-N
Synonyms
Cinnamyl isoferulate
[(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
orb1682939
trans-cinnamyl-trans-isoferulate
CHEMBL1096900
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.13
TPSA
55.76
LogP / Solubility
WLOGP
3.67
MLOGP
3.24
XLogP3
4
Consensus LogP
3.64
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
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
2.5
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