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CAS 121470-62-0 BZ-NVA-OH molecular structure lightbox
CAS RN: 121470-62-0

BZ-NVA-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS121470-62-0
  • Purity/Analytical Methods: >99.0%
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121470-62-0 / (2S)-2-benzamidopentanoic acid

Standard CAS: 121470-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121470-62-0
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO3/c1-2-6-10(12(15)16)13-11(14)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
PZIVHOLHABBQKU-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.24
TPSA
66.4

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
2.1
Consensus LogP
1.75
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

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

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