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

Introduction

CAS No. :	132-98-9	MDL No. :	MFCD00051771
Formula :	C16H17KN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCTVWSOKIJULET-LQDWTQKMSA-M
M.W :	388.48	Pubchem ID :	23676814
Synonyms :	Phenoxymethylpenicillin potassium salt;Penicillin V (potassium salt);CCRIS 750;HSDB 6315;Penicillin VK;Phenoxymethylpenicillin;Penicillin V potassium salt	Chemical Name :	Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.44
TPSA :	124.07 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.97
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	-1.02
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	-1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.175 mg/ml ; 0.00045 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.0184 mg/ml ; 0.0000473 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.838 mg/ml ; 0.00216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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