1-(3,5-Dichloropyridin-4-yl)piperazine

Introduction

CAS No. :	175277-80-2	MDL No. :	MFCD00221400
Formula :	C9H11Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPCFTLKHUONISF-UHFFFAOYSA-N
M.W :	232.11	Pubchem ID :	2799984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.62
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.702 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.93 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0402 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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