(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbo

Introduction

CAS No. :	23325-78-2	MDL No. :	MFCD00167148
Formula :	C16H19N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVGYWQBCYZHHPN-CYJZLJNKSA-N
M.W :	365.40	Pubchem ID :	62921
Synonyms :	Cephacillin hydrate;Cefalexin hydrate;Cefibacter;Cefalival;Cephalexin hydrate	Chemical Name :	(6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	95.1
TPSA :	147.26 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) :	-8.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.14
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	3.14 mg/ml ; 0.00858 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.54 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.77 mg/ml ; 0.00483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P280-P302+P352+P333+P313+P363-P501	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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