CAS RN: 209467-52-7
Ceftobiprole
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7 package records7 with current stock2 grade groups
- Product code: LINC823452
209467-52-7 / (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Basic Information
CAS
209467-52-7
Multi CAS
No
Molecular Formula
C20H22N8O6S2
Molecular Weight
534.600000
Exact Mass
534.110373
SMILES
C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O
InChI
InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1
InChIKey
VOAZJEPQLGBXGO-SDAWRPRTSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
5
Molar refractivity
128.02
TPSA
203.44
LogP / Solubility
WLOGP
-1.44
MLOGP
-1.23
XLogP3
-2.4
Consensus LogP
-1.69
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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
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
6.5
![CAS 694-43-9 CIS-BICYCLO[3.1.0]HEXAN-3-OL molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/694-43-9.png)