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CAS 34642-77-8 Amoxicillin sodium molecular structure lightbox
CAS RN: 34642-77-8

Amoxicillin sodium

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  • Product code: starshine_CAS34642-77-8
  • Purity/Analytical Methods: >99.0%
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34642-77-8 / sodium (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Standard CAS: 34642-77-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34642-77-8
Multi CAS
Yes
Molecular Formula
C16H18N3NAO5S
Molecular Weight
387.400000
Exact Mass
387.086486
InChI
InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1
InChIKey
BYHDFCISJXIVBV-YWUHCJSESA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
3
Molar refractivity
88.06
TPSA
135.79

LogP / Solubility

WLOGP
-4.31
MLOGP
-3.77
XLogP3
-4.31
Consensus LogP
-4.13
Log S (ESOL)
0.56
Class (ESOL)
Highly soluble
Log S (Ali)
0.37
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.92
Class (SILICOS-IT)
Highly 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)
-8.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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