CAS RN: 52551-07-2
H-TYR-PNA
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS52551-07-2
- Purity/Analytical Methods: >99.0%
52551-07-2 / 2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
Basic Information
CAS
52551-07-2
Multi CAS
Yes
Molecular Formula
C15H15N3O4
Molecular Weight
301.300000
Exact Mass
301.106256
InChI
InChI=1S/C15H15N3O4/c16-14(9-10-1-7-13(19)8-2-10)15(20)17-11-3-5-12(6-4-11)18(21)22/h1-8,14,19H,9,16H2,(H,17,20)/t14-/m0/s1
InChIKey
TVHHNERSENUVQJ-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
81.51
TPSA
118.49
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
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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