2-(Piperazin-1-yl)thiazole hydrochloride

Introduction

CAS No. :	209733-13-1	MDL No. :	MFCD08752687
Formula :	C7H12ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIHQYKGSYPXHRN-UHFFFAOYSA-N
M.W :	205.71	Pubchem ID :	23467106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.44
TPSA :	56.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.17 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.3 mg/ml ; 0.00633 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	3.37 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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