tert-Butyl 4-(3-aminopropyl)piperazine-1-carboxylate

Introduction

CAS No. :	373608-48-1	MDL No. :	MFCD06808578
Formula :	C12H25N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DQLCYLFCLQPLSY-UHFFFAOYSA-N
M.W :	243.35	Pubchem ID :	17750945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.73
TPSA :	58.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	0.34
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	16.6 mg/ml ; 0.0681 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	17.7 mg/ml ; 0.0726 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	9.19 mg/ml ; 0.0378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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

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