3-(1H-Indol-5-yl)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1229582-33-5	MDL No. :	MFCD28168077
Formula :	C27H27N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKKIWEILHCXECO-UHFFFAOYSA-N
M.W :	421.54	Pubchem ID :	54764565
Synonyms :		Chemical Name :	3-(1H-Indol-5-yl)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridine

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	139.33
TPSA :	50.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	5.44
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.0014 mg/ml ; 0.00000332 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00316 mg/ml ; 0.0000075 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.31
Solubility :	0.000000208 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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