5-(3-(4-(4-Chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one

Introduction

CAS No. :	1380392-05-1	MDL No. :	MFCD30489012
Formula :	C25H26ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOSMCMULWWHMIV-UHFFFAOYSA-N
M.W :	419.95	Pubchem ID :	57382073
Synonyms :		Chemical Name :	5-(3-(4-(4-Chlorophenyl)piperidin-1-yl)propyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.27
TPSA :	29.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.35
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	4.48
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.74
Solubility :	0.000767 mg/ml ; 0.00000183 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00178 mg/ml ; 0.00000424 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000108 mg/ml ; 0.0000000258 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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