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CAS 118081-34-8 Ceftibuten dihydrate molecular structure lightbox
CAS RN: 118081-34-8

Ceftibuten dihydrate

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  • Product code: starshine_CAS118081-34-8
  • Purity/Analytical Methods: >99.0%
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118081-34-8 / (6R,7R)-7-[[(Z)-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;dihydrate

(6R,7R)-7-(((2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hydrate (1:2) | (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2) | RefChem:405205

Standard CAS: 118081-34-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118081-34-8
Multi CAS
Yes
Molecular Formula
C15H18N4O8S2
Molecular Weight
446.500000
Exact Mass
446.056606
SMILES
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O
InChI
InChI=1S/C15H14N4O6S2.2H2O/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);2*1H2/b6-1-;;/t10-,13-;;/m1../s1
InChIKey
SSWTVBYDDFPFAF-DKOGRLLHSA-N
Synonyms
(6R,7R)-7-(((2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid hydrate (1:2) (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2) RefChem:405205 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl]amino]-8-oxo-,hydrate, [6R-[6a,7b(Z)]]- Ceftibuten (monohydrate)

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
104.73
TPSA
225.92

LogP / Solubility

WLOGP
-1.7
MLOGP
-1.46
XLogP3
-1.7
Consensus LogP
-1.62
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-6.65

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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