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CAS 120618-65-7 CeftazidiMe hydrate molecular structure lightbox
CAS RN: 120618-65-7

CeftazidiMe hydrate

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  • Product code: starshine_CAS120618-65-7
  • Purity/Analytical Methods: >99.0%
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120618-65-7 / (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

Pyridinium,1-[[7-[[(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt, hydrate, [6R-[6a,7b(Z)]]- | SCHEMBL448309 | EBC-102059

Standard CAS: 120618-65-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120618-65-7
Multi CAS
Yes
Molecular Formula
C22H24N6O8S2
Molecular Weight
564.600000
Exact Mass
564.109704
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-].O
InChI
InChI=1S/C22H22N6O7S2.H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);1H2/b26-13-;/t14-,18-;/m1./s1
InChIKey
GCZOCVAKBHTGOL-ROMZVAKDSA-N
Synonyms
Pyridinium,1-[[7-[[(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-,inner salt, hydrate, [6R-[6a,7b(Z)]]- SCHEMBL448309 EBC-102059

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
11
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
3
Molar refractivity
133.17
TPSA
222.72

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.83
XLogP3
-2.12
Consensus LogP
-2.02
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-7.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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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