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CAS 1246819-17-9 Nitazoxanide-d4 molecular structure lightbox
CAS RN: 1246819-17-9

Nitazoxanide-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1246819-17-9
  • Purity/Analytical Methods: >99.0%
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1246819-17-9 / [2,3,4,5-tetradeuterio-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

Standard CAS: 1246819-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246819-17-9
Multi CAS
No
Molecular Formula
C12H9N3O5S
Molecular Weight
311.310000
Exact Mass
311.051399
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)NC2=NC=C(S2)[N+](=O)[O-])OC(=O)C)[2H])[2H]
InChI
InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)/i2D,3D,4D,5D
InChIKey
YQNQNVDNTFHQSW-QFFDRWTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
74.47
TPSA
111.43

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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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