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CAS 111696-23-2 Cefetamet pivoxil hydrochloride molecular structure lightbox
CAS RN: 111696-23-2

Cefetamet pivoxil hydrochloride

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  • Product code: starshine_CAS111696-23-2
  • Purity/Analytical Methods: >99.0%
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111696-23-2 / 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

(6R,7R)-pivaloyloxymethyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride | 2,2-Dimethylpropanoyloxymethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

Standard CAS: 111696-23-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111696-23-2
Multi CAS
Yes
Molecular Formula
C20H26ClN5O7S2
Molecular Weight
548.000000
Exact Mass
547.096218
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)OCOC(=O)C(C)(C)C.Cl
InChI
InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11-;/t12-,16-;/m1./s1
InChIKey
XAAOHMIKXULDKJ-IZXJIOGHSA-N
Synonyms
(6R,7R)-pivaloyloxymethyl 7-((Z)-2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride 2,2-Dimethylpropanoyloxymethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
2
Molar refractivity
131.55
TPSA
162.51

LogP / Solubility

WLOGP
1.26
MLOGP
1.15
XLogP3
1.26
Consensus LogP
1.22
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.17

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
3.5

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