5-(4-Ethylpiperazin-1-yl)pyridin-2-amine

Introduction

CAS No. :	1018505-59-3	MDL No. :	MFCD10009575
Formula :	C11H18N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKUYGFBCRZYCEB-UHFFFAOYSA-N
M.W :	206.29	Pubchem ID :	28411599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.71
TPSA :	45.39 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.32 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.32 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.17 mg/ml ; 0.00568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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