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CAS 1426174-38-0 Cefadroxil-D4 molecular structure lightbox
CAS RN: 1426174-38-0

Cefadroxil-D4

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Batchno.20260616 1mg Out of stock Inquiry
  • Product code: starshine_CAS1426174-38-0
  • Purity/Analytical Methods: >99.0%
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1426174-38-0 / (6R,7R)-7-[[(2R)-2-amino-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

Standard CAS: 1426174-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426174-38-0
Multi CAS
No
Molecular Formula
C16H19N3O6S
Molecular Weight
385.400000
Exact Mass
385.124563
SMILES
[2H]C1=C(C(=C(C(=C1[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C)C(=O)O)N)[2H])[2H])O)[2H].O
InChI
InChI=1S/C16H17N3O5S.H2O/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8;/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24);1H2/t10-,11-,15-;/m1./s1/i2D,3D,4D,5D;
InChIKey
NBFNMSULHIODTC-AUTKPGNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
94.01
TPSA
164.46

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.57
XLogP3
-0.67
Consensus LogP
-0.64
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately 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)
-5.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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