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

Introduction

CAS No. :	153-61-7	MDL No. :	MFCD00242614
Formula :	C16H16N2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIURVHNZVLADCM-IUODEOHRSA-N
M.W :	396.44	Pubchem ID :	6024
Synonyms :	Cephalotin;Cephalothinum;Spaly Brand of Cephalothin Sodium;Sodium Cephalothin;Seffin;Salt, Cephalothin Monosodium;Normon Brand of Cephalothin Sodium;Monosodium Salt, Cephalothin;Cefalotina;Cefalothin;Cefalotin;Cephalotin acid	Chemical Name :	(6R,7R)-3-(Acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.12
TPSA :	166.55 Ų

Pharmacokinetics

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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	-0.41
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	8.8 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.944 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	1.74 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:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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