1-(6-Cyclopropylpyridin-3-yl)ethanamine

Introduction

CAS No. :	1256821-07-4	MDL No. :	N/A
Formula :	C10H14N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JQBLKIOCJXIFJH-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	83826681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.18
TPSA :	38.91 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.92 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	13.4 mg/ml ; 0.0824 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.331 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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