1180132-17-5|5-((4-Ethylpiperazin-1-yl)methyl)pyridin-2-amine

Introduction

CAS No. :	1180132-17-5	MDL No. :	MFCD14706690
Formula :	C12H20N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNJBMPQTXVZMFZ-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	45489910
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.96
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	5.37 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	19.9 mg/ml ; 0.0904 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.491 mg/ml ; 0.00223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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