![CAS 64967-39-1 N-[3-(2-Furyl)acryloyl]-L-phenylalanyl-glycyl-glycine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64967-39-1.gif)
CAS RN: 64967-39-1
N-[3-(2-Furyl)acryloyl]-L-phenylalanyl-glycyl-glycine
Product Availability
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS64967-39-1
- Purity/Analytical Methods: >99.0%
64967-39-1 / 2-[[2-[[(2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
Basic Information
CAS
64967-39-1
Multi CAS
Yes
Molecular Formula
C20H21N3O6
Molecular Weight
399.400000
Exact Mass
399.143035
InChI
InChI=1S/C20H21N3O6/c24-17(9-8-15-7-4-10-29-15)23-16(11-14-5-2-1-3-6-14)20(28)22-12-18(25)21-13-19(26)27/h1-10,16H,11-13H2,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/b9-8+/t16-/m0/s1
InChIKey
ZDLZKMDMBBMJLI-FDMDGMSGSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
4
Molar refractivity
103.47
TPSA
137.74
LogP / Solubility
WLOGP
0.34
MLOGP
0.32
XLogP3
1
Consensus LogP
0.55
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
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)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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