933721-91-6 Imidazo[1,2-a]pyridin-8-ylmethanamine

Introduction

CAS No. :	933721-91-6	MDL No. :	MFCD10698077
Formula :	C8H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJBHHZIHWRUOOE-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	18766910
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.06 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	11.6 mg/ml ; 0.0787 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 :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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