Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfonatoacetamido)-4-thia-1-azabicyclo[3.2.0]hep

Introduction

CAS No. :	28002-18-8	MDL No. :	MFCD01682086
Formula :	C16H16N2Na2O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	458.42	Pubchem ID :	-
Synonyms :	Sulbenicillin sodium;Sulfocillin;Disodium sulfobenzylpenicillin;Disodium sulbenicillin;alpha-Sulfobenzylpenicillin disodium;Sulfobenzylpenicillin	Chemical Name :	Sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfonatoacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.6
TPSA :	180.42 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-25.65
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	-0.86
Consensus Log Po/w :	-5.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.708 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0512 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.87
Solubility :	6.21 mg/ml ; 0.0136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.52

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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