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CAS 104010-37-9 Ceftiofur sodium molecular structure lightbox
CAS RN: 104010-37-9

Ceftiofur sodium

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  • Product code: LINC845160
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104010-37-9 / sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Ceftiofur sodium | Ceftiofur monosodium salt | Sodium ceftiofur

Standard CAS: 104010-37-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104010-37-9
Multi CAS
Yes
Molecular Formula
C19H16N5NaO7S3
Molecular Weight
545.600000
Exact Mass
545.010956
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+]
InChI
InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1
InChIKey
RFLHUYUQCKHUKS-JUODUXDSSA-M
Synonyms
Ceftiofur sodium Ceftiofur monosodium salt Sodium ceftiofur Ceftiofur natrium U-64279E

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
10
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
2
Molar refractivity
122.62
TPSA
180.25

LogP / Solubility

WLOGP
-3.35
MLOGP
-2.91
XLogP3
-3.35
Consensus LogP
-3.2
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
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)
-8.43

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
4

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (80%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (80%): 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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