5-(1-Aminoethyl)-N,N-diethylpyridin-2-amine

Introduction

CAS No. :	1337180-70-7	MDL No. :	MFCD21089672
Formula :	C11H19N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JOCZWXSAKIDFET-UHFFFAOYSA-N
M.W :	193.29	Pubchem ID :	79884899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.54
TPSA :	42.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.38 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-1.79
Solubility :	3.17 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.182 mg/ml ; 0.000944 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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