(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-

Introduction

CAS No. :	66592-87-8	MDL No. :	MFCD01682047
Formula :	C16H19N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NBFNMSULHIODTC-CYJZLJNKSA-N
M.W :	381.40	Pubchem ID :	47964
Synonyms :	BL-S 578 hydrate;Cefadroxil hydrate;Bidocel;Cefadroxil monohydrate;Duricef;Cefadroxil (hydrate)	Chemical Name :	(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	97.12
TPSA :	167.49 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) :	-10.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	-2.53
Log Po/w (WLOGP) :	-0.62
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	135.0 mg/ml ; 0.354 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	137.0 mg/ml ; 0.36 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	7.1 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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