6-Methyl-2-(4-methylphenyl)imidazol[1,2-a]pyridine-3-acetic acid

Introduction

CAS No. :	189005-44-5	MDL No. :	MFCD04114705
Formula :	C17H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHGHLTNIQXXXNV-UHFFFAOYSA-N
M.W :	280.32	Pubchem ID :	11425987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.1
TPSA :	54.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0174 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00917 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00197 mg/ml ; 0.00000703 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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