1-Propylpiperazine

Introduction

CAS No. :	21867-64-1	MDL No. :	MFCD00044591
Formula :	C7H16N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLEIDMAURCRVCX-UHFFFAOYSA-N
M.W :	128.22	Pubchem ID :	415812
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.18
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	19.5 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	52.1 mg/ml ; 0.407 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.75 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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