CAS RN: 38821-53-3

Cefradine

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  • Product code: starshine_CAS38821-53-3
  • Purity/Analytical Methods: >99.0%
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38821-53-3 / 7-[(2-amino-2-cyclohexa-1,4-dien-1-ylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Standard CAS: 38821-53-3 Multi CAS: Yes

Basic Information

CAS
38821-53-3
Multi CAS
Yes
Molecular Formula
C16H19N3O4S
Molecular Weight
349.400000
Exact Mass
349.109627
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
InChIKey
RDLPVSKMFDYCOR-UEKVPHQBSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.79
TPSA
112.73

LogP / Solubility

WLOGP
0.35
MLOGP
0.32
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.6

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
4

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