4-(2-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)thio)thiazol-4-yl)-1-

Introduction

CAS No. :	400827-64-7	MDL No. :	N/A
Formula :	C16H16Cl2N4O3S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCEMEDZWEIWQPU-WGSPLUPMSA-N
M.W :	479.42	Pubchem ID :	122454956
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.9
TPSA :	179.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.406 mg/ml ; 0.000847 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0958 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	1.35 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

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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