(6R,7R)-7-Amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Introduction

CAS No. :	79349-82-9	MDL No. :	MFCD07782149
Formula :	C9H10N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GQLGFBRMCCVQLU-SVGQVSJJSA-N
M.W :	226.25	Pubchem ID :	7280824
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.28
TPSA :	108.93 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-2.78
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	-0.33
Consensus Log Po/w :	-0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.64
Solubility :	989.0 mg/ml ; 4.37 mol/l
Class :	Highly soluble
Log S (Ali) :	1.05
Solubility :	2520.0 mg/ml ; 11.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.15
Solubility :	317.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.08

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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