tert-Butyl 4-(4-chloropyridin-2-yl)piperazine-1-carboxylate

Introduction

CAS No. :	936368-68-2	MDL No. :	MFCD14702604
Formula :	C14H20ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PROPFBXURCWWDT-UHFFFAOYSA-N
M.W :	297.78	Pubchem ID :	68535175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.45
TPSA :	45.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.155 mg/ml ; 0.000522 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.184 mg/ml ; 0.000619 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.145 mg/ml ; 0.000488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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