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CAS 1246820-03-0 Benzydamine-d6 N-Oxide molecular structure lightbox
CAS RN: 1246820-03-0

Benzydamine-d6 N-Oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1246820-03-0
  • Purity/Analytical Methods: >99.0%
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1246820-03-0 / 3-(1-benzylindazol-3-yl)oxy-N,N-bis(trideuteriomethyl)propan-1-amine oxide

Standard CAS: 1246820-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246820-03-0
Multi CAS
No
Molecular Formula
C19H23N3O2
Molecular Weight
331.400000
Exact Mass
331.216687
SMILES
[2H]C([2H])([2H])[N+](CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3)(C([2H])([2H])[2H])[O-]
InChI
InChI=1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/i1D3,2D3
InChIKey
VHKKEFPZHPEYJK-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
95.73
TPSA
50.11

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.3
Consensus LogP
3.25
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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
No
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
2.5

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