1-(4-Benzoylpiperazin-1-yl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin

Introduction

CAS No. :	701213-36-7	MDL No. :
Formula :	C24H23N7O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRPZBKAMSFHVRW-UHFFFAOYSA-N
M.W :	473.48	Pubchem ID :	11317439
Synonyms :		Chemical Name :	1-(4-Benzoylpiperazin-1-yl)-2-(4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.31
TPSA :	126.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0738 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.051 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.58
Solubility :	0.00125 mg/ml ; 0.00000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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