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CAS 39685-31-9 cefuracetime molecular structure lightbox
CAS RN: 39685-31-9

cefuracetime

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Batchno.20250731 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS39685-31-9
  • Purity/Analytical Methods: >99.0%
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39685-31-9 / (6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Standard CAS: 39685-31-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39685-31-9
Multi CAS
Yes
Molecular Formula
C17H17N3O8S
Molecular Weight
423.400000
Exact Mass
423.073636
InChI
InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1
InChIKey
YBHZVPYSEUQIII-DYJQDLSISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
98.57
TPSA
147.74

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.03
XLogP3
0.4
Consensus LogP
0.1
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-5.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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