CAS RN: 20874-31-1
AC-DL-PHE-BETA-NAPHTHYL ESTER
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS20874-31-1
- Purity/Analytical Methods: >99.0%
20874-31-1 / naphthalen-2-yl 2-acetamido-3-phenylpropanoate
Basic Information
CAS
20874-31-1
Multi CAS
No
Molecular Formula
C21H19NO3
Molecular Weight
333.400000
Exact Mass
333.136493
SMILES
CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)
InChIKey
BBXRRTJNJCPGBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.33
TPSA
55.4
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
4.3
Consensus LogP
3.63
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Purity/Analytical method: >99.0%
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