3-Piperazin-1-yl-pyridazine

Introduction

CAS No. :	51047-56-4	MDL No. :	MFCD01563781
Formula :	C8H12N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIPXOMNITKFHDA-UHFFFAOYSA-N
M.W :	164.21	Pubchem ID :	11064965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.39
TPSA :	41.05 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	18.8 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	146.0 mg/ml ; 0.891 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.19 mg/ml ; 0.00724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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