(2S,3S,5R)-3-((1H-1,2,3-Triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carb

Introduction

CAS No. :	89786-04-9	MDL No. :	MFCD00867002
Formula :	C10H12N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPQZKKCYTLCDGQ-WEDXCCLWSA-N
M.W :	300.29	Pubchem ID :	123630
Synonyms :	YTR-830H;CL-298741;Tazobactamum;Tazobactam	Chemical Name :	(2S,3S,5R)-3-((1H-1,2,3-Triazol-1-yl)methyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.49
TPSA :	130.84 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) :	-9.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.05
Log Po/w (XLOGP3) :	-1.98
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-2.0
Consensus Log Po/w :	-1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	109.0 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	-0.24
Solubility :	171.0 mg/ml ; 0.57 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	168.0 mg/ml ; 0.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P284-P342+P311-P304+P340-P333+P313	UN#:	2811
Hazard Statements:	H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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