3-(Piperazin-1-yl)propan-1-amine

Introduction

CAS No. :	34885-02-4	MDL No. :	MFCD00129013
Formula :	C7H17N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UVLSCMIEPPWCHZ-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	118746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.88
TPSA :	41.29 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) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	-0.98
Log Po/w (WLOGP) :	-1.52
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.09
Solubility :	175.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.6
Solubility :	568.0 mg/ml ; 3.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	8.87 mg/ml ; 0.0619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P261-P273-P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H227-H302-H315-H318-H335-H351-H410	Packing Group:	Ⅲ
GHS Pictogram:

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