CAS RN: 778624-05-8
3,4-DIHYDROCINNAMIC ACID (L-ALANINE METHYL ESTER) AMIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS778624-05-8
- Purity/Analytical Methods: >99.0%
778624-05-8 / methyl (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
Basic Information
CAS
778624-05-8
Multi CAS
Yes
Molecular Formula
C13H15NO5
Molecular Weight
265.260000
Exact Mass
265.095023
InChI
InChI=1S/C13H15NO5/c1-8(13(18)19-2)14-12(17)6-4-9-3-5-10(15)11(16)7-9/h3-8,15-16H,1-2H3,(H,14,17)/b6-4+/t8-/m0/s1
InChIKey
WFBBISJLIGYSGF-JQTRYQTASA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
68.43
TPSA
95.86
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
1.2
Consensus LogP
0.9
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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