(S)-6-(4-Bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole oxalate

Introduction

CAS No. :	62284-79-1	MDL No. :	MFCD00070406
Formula :	C13H13BrN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZULBIBHDIQCNIS-HNCPQSOCSA-N
M.W :	373.22	Pubchem ID :	2724023
Synonyms :	6-Bromolevamisole oxalate;L-p-Bromotetramisole oxalate;L-para-Bromotetramisole;(-)-p-Bromotetramisole;L-p-Bromotetramisole (oxalate)	Chemical Name :	(S)-6-(4-Bromophenyl)-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole oxalate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.79
TPSA :	115.5 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0798 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.017 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0497 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312	Packing Group:	N/A
GHS Pictogram:

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