1-tert-Butylpiperazine

Introduction

CAS No. :	38216-72-7	MDL No. :	MFCD00049359
Formula :	C8H18N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVMNSAIKFPWDQG-UHFFFAOYSA-N
M.W :	142.24	Pubchem ID :	3530572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.02
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	13.3 mg/ml ; 0.0938 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	46.7 mg/ml ; 0.328 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	3.9 mg/ml ; 0.0274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H314-H400	Packing Group:	Ⅱ
GHS Pictogram:

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