2-(Piperazin-1-yl)thiazole

Introduction

CAS No. :	42270-37-1	MDL No. :	MFCD00778419
Formula :	C7H11N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQFWIVTXNKRNJZ-UHFFFAOYSA-N
M.W :	169.25	Pubchem ID :	911806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	53.47
TPSA :	56.4 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.84 mg/ml ; 0.0286 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	7.24 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.78 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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