(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0

Introduction

CAS No. :	61336-70-7	MDL No. :	MFCD00072029
Formula :	C16H25N3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	419.45	Pubchem ID :	-
Synonyms :	Amoxycillin trihydrate;Amoxicillin (hydrate);Moxaline trihydrate;Amoxipen trihydrate;Amoxil trihydrate	Chemical Name :	(2S,5R,6R)-6-((R)-2-Amino-2-(4-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	7.0
Molar Refractivity :	103.73
TPSA :	185.95 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) :	-11.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-3.41
Log Po/w (WLOGP) :	-0.87
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	-1.11

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	318.0 mg/ml ; 0.757 mol/l
Class :	Very soluble
Log S (Ali) :	0.08
Solubility :	507.0 mg/ml ; 1.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	9.95 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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