2,3-Dihydroimidazo[1,2-a]pyridin-5(1H)-one

Introduction

CAS No. :	1000981-77-0	MDL No. :	MFCD10699459
Formula :	C7H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGUSLUFJIJLMMK-UHFFFAOYSA-N
M.W :	136.15	Pubchem ID :	55263082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.09
TPSA :	34.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.01 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	31.2 mg/ml ; 0.229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	2.86 mg/ml ; 0.021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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