1-(Pyridin-3-yl)ethanamine

Introduction

CAS No. :	56129-55-6	MDL No. :	MFCD01691641
Formula :	C7H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQVQNBXPYJGNEA-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	2771688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.72
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.84 mg/ml ; 0.0805 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	40.2 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.08 mg/ml ; 0.00881 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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