(6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en

Introduction

CAS No. :	24209-38-9	MDL No. :	MFCD04038120
Formula :	C10H12N6O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUTQHTOXGKVJPN-SVGQVSJJSA-N
M.W :	328.37	Pubchem ID :	483175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.83
TPSA :	177.83 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-3.62
Log Po/w (WLOGP) :	-1.5
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-1.65
Consensus Log Po/w :	-1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	1020.0 mg/ml ; 3.11 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	971.0 mg/ml ; 2.96 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.06
Solubility :	284.0 mg/ml ; 0.865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.3

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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