(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.

Introduction

CAS No. :	121123-17-9	MDL No. :	MFCD00911719
Formula :	C18H21N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	407.44	Pubchem ID :	-
Synonyms :	Cefprozil hydrate	Chemical Name :	(6R,7R)-7-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	106.26
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) :	-10.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	47.0 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	31.8 mg/ml ; 0.0781 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	6.46 mg/ml ; 0.0158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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