1-(tert-Butyl)piperazine dihydrochloride

Introduction

CAS No. :	110469-59-5	MDL No. :	MFCD09759216
Formula :	C8H20Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZXIHCNVEXNZKH-UHFFFAOYSA-N
M.W :	215.16	Pubchem ID :	21274491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	65.95
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.7 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.54 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.9 mg/ml ; 0.0274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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