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CAS 400827-55-6 ceftaroline fosamil acetate monohydrate molecular structure lightbox
CAS RN: 400827-55-6

ceftaroline fosamil acetate monohydrate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250731 5mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS400827-55-6
  • Purity/Analytical Methods: >99.0%
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400827-55-6 / (6R,7R)-7-[[(2Z)-2-ethoxyimino-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid acetate

Standard CAS: 400827-55-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400827-55-6
Multi CAS
Yes
Molecular Formula
C24H25N8O10PS4
Molecular Weight
744.700000
Exact Mass
744.031411
InChI
InChI=1S/C22H21N8O8PS4.C2H4O2.H2O/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10;1-2(3)4;/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37);1H3,(H,3,4);1H2/b26-13-;;/t14-,19-;;/m1../s1
InChIKey
KRWPPVCZNGQQHZ-IINIBMQSSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
15
H-bond donors
5
Molar refractivity
168.69
TPSA
260.54

LogP / Solubility

WLOGP
-0.02
MLOGP
0.04
XLogP3
-0.02
Consensus LogP
0.0000
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly 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)
-7.28

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

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