CAS RN: 26973-24-0
Ceftezole
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTC2770
- Purity/Analytical Methods: >98.0%(T)(HPLC)
26973-24-0 / 8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic Information
CAS
26973-24-0
Multi CAS
No
Molecular Formula
C13H12N8O4S3
Molecular Weight
440.500000
Exact Mass
440.014364
SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4
InChI
InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)
InChIKey
DZMVCVMFETWNIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
2
Molar refractivity
98.13
TPSA
156.09
LogP / Solubility
WLOGP
-0.94
MLOGP
-0.8
XLogP3
-0.7
Consensus LogP
-0.81
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-6.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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- Product Code: ICTC2988
- Purity/Analytical method: >96.0%(T)(HPLC)
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