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CAS 52084-13-6 H-VAL-PNA molecular structure lightbox
CAS RN: 52084-13-6

H-VAL-PNA

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52084-13-6
  • Purity/Analytical Methods: >99.0%
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52084-13-6 / 2-amino-3-methyl-N-(4-nitrophenyl)butanamide

Standard CAS: 52084-13-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52084-13-6
Multi CAS
Yes
Molecular Formula
C11H15N3O3
Molecular Weight
237.250000
Exact Mass
237.111341
InChI
InChI=1S/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKey
IFIZCLBWDPSXDM-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.54
TPSA
98.26

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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