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CAS 56187-47-4 Cefazedone molecular structure lightbox
CAS RN: 56187-47-4

Cefazedone

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  • Product code: LINC857943
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56187-47-4 / (6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridinyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Standard CAS: 56187-47-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56187-47-4
Multi CAS
Yes
Molecular Formula
C18H15CL2N5O5S3
Molecular Weight
548.400000
Exact Mass
546.961238
InChI
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1
InChIKey
VTLCNEGVSVJLDN-MLGOLLRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
125.78
TPSA
134.49

LogP / Solubility

WLOGP
1.85
MLOGP
1.67
XLogP3
1.1
Consensus LogP
1.54
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
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)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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