Imidazo[1,2-a]pyridin-3-ylmethanamine

Introduction

CAS No. :	160771-89-1	MDL No. :	MFCD06739051
Formula :	C8H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMKNKWJIRCGBBP-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	21867002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.87
TPSA :	43.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.54
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) :	-1.71
Solubility :	2.88 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	10.5 mg/ml ; 0.0715 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.14 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3259
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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