2-(p-Tolyl)-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole hydrobromide

Introduction

CAS No. :	511296-88-1	MDL No. :	MFCD02683960
Formula :	C16H17BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGNCOAOESGSEOP-UHFFFAOYSA-N
M.W :	349.29	Pubchem ID :	11515812
Synonyms :	PFT β hydrobromide;Cyclic Pifithrin-α hydrobromide;Pifithrin-β;PFT-β;Cyclic PFT-α;Cyclic Pifithrin-α (hydrobromide);Pifithrin-β hydrobromide	Chemical Name :	2-(p-Tolyl)-5,6,7,8-tetrahydrobenzo[d]imidazo[2,1-b]thiazole hydrobromide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.31
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.94
TPSA :	45.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.94
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.00022 mg/ml ; 0.000000631 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.67
Solubility :	0.0000744 mg/ml ; 0.000000213 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00149 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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