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CAS 97519-39-6 Ceftibuten molecular structure lightbox
CAS RN: 97519-39-6

Ceftibuten

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Batchno.20251123 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS97519-39-6
  • Purity/Analytical Methods: >99.0%
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97519-39-6 / 7-[[2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Standard CAS: 97519-39-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97519-39-6
Multi CAS
Yes
Molecular Formula
C15H14N4O6S2
Molecular Weight
410.400000
Exact Mass
410.035477
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1
InChIKey
UNJFKXSSGBWRBZ-BJCIPQKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
5
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
97.5
TPSA
162.92

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.02
XLogP3
-0.3
Consensus LogP
-0.12
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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