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

Introduction

CAS No. :	7177-48-2	MDL No. :	MFCD00072036
Formula :	C16H25N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXDALBZNGVATNY-CWLIKTDRSA-N
M.W :	403.45	Pubchem ID :	23565
Synonyms :	D-(-)-α-Aminobenzylpenicillin trihydrate;Ampicillin (hydrate);Ukapen;Polycillin;Pentrexyl;Omnipen;KS-R1;Aminobenzyl Penicillin;Amcill;Aminobenzylpenicillin trihydrate	Chemical Name :	(2S,5R,6R)-6-((R)-2-Amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	101.71
TPSA :	165.72 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) :	-10.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	-2.55
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-1.59
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.71

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	109.0 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	166.0 mg/ml ; 0.412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	2.48 mg/ml ; 0.00615 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P342+P311-P280-P304+P340	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine