5-((6-Chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid

Introduction

CAS No. :	1219739-36-2	MDL No. :	MFCD31696597
Formula :	C24H18ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHWSAZXFPUMKFL-UHFFFAOYSA-N
M.W :	431.87	Pubchem ID :	45256693
Synonyms :	AMPK Activator 991;compound 991	Chemical Name :	5-((6-Chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzo[d]imidazol-2-yl)oxy)-2-methylbenzoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.74
TPSA :	80.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	6.17
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.34
Solubility :	0.000199 mg/ml ; 0.000000462 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.01
Solubility :	0.0000418 mg/ml ; 0.0000000968 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.4
Solubility :	0.00000171 mg/ml ; 0.000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

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

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