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CAS 208928-78-3 N-BENZOYLGLYCINE-2,2-D2 molecular structure lightbox
CAS RN: 208928-78-3

N-BENZOYLGLYCINE-2,2-D2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS208928-78-3
  • Purity/Analytical Methods: >99.0%
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208928-78-3 / N-(2-amino-1,1-dideuterio-2-oxoethyl)benzamide;hydrate

Standard CAS: 208928-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208928-78-3
Multi CAS
No
Molecular Formula
C9H12N2O3
Molecular Weight
198.220000
Exact Mass
198.097346
SMILES
[2H]C([2H])(C(=O)N)NC(=O)C1=CC=CC=C1.O
InChI
InChI=1S/C9H10N2O2.H2O/c10-8(12)6-11-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H2,10,12)(H,11,13);1H2/i6D2;
InChIKey
ZANQEERTSLUCTG-GZEMNZGQSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.58
TPSA
103.69

LogP / Solubility

WLOGP
-0.92
MLOGP
-0.81
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-0.59
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very 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)
-4.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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