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

Introduction

CAS No. :	113-98-4	MDL No. :
Formula :	C16H17KN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYNDLOXRXUOGIU-LQDWTQKMSA-M
M.W :	372.48	Pubchem ID :	23664709
Synonyms :	Benzylpenicillin potassium;Penicillin G (potassium salt);NSC 131815;Benzylpenicillin	Chemical Name :	Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.91
TPSA :	114.84 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.5
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	-0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.259 mg/ml ; 0.000696 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0512 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.433 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P280-P284-P302+P352-P342+P311-P362+P364-P304+P340-P333+P313	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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