2-(2-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole

Introduction

CAS No. :	803712-67-6	MDL No. :	MFCD09833233
Formula :	C20H19N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	317.38	Pubchem ID :	-
Synonyms :	GX15-070	Chemical Name :	2-(2-((3,5-Dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-1H-indole

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.9
TPSA :	53.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	5.8
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0127 mg/ml ; 0.00004 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00897 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000484 mg/ml ; 0.000000152 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

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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