Sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-

Introduction

CAS No. :	58-71-9	MDL No. :	MFCD00072025
Formula :	C16H15N2NaO6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUFGUVLLDPOSBC-XRZFDKQNSA-M
M.W :	418.42	Pubchem ID :	23675321
Synonyms :	Cefalotin sodium;Cefalothin (sodium salt);Lilly 38253;Keflin;38253;Sodium cephalotin	Chemical Name :	Sodium (6R,7R)-3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.18
TPSA :	169.38 Ų

Pharmacokinetics

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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.13
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	-2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	6.87 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-2.68
Solubility :	0.869 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.84 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P342+P311	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine