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

Introduction

CAS No. :	24701-69-7	MDL No. :	MFCD09839433
Formula :	C9H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDSDFCVDQUGOFB-SVGQVSJJSA-N
M.W :	244.27	Pubchem ID :	9816277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.84
TPSA :	118.16 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) :	-10.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-4.06
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.4
Solubility :	6150.0 mg/ml ; 25.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	37000.0 mg/ml ; 152.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.06
Solubility :	281.0 mg/ml ; 1.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

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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