4-(Pyridin-3-yl)-4,5-dihydropyrrolo[1,2-a]quinoxaline

Introduction

CAS No. :	358721-70-7	MDL No. :	MFCD00206184
Formula :	C16H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BSOBGTYXYGHUTD-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	2803797
Synonyms :		Chemical Name :	4-(Pyridin-3-yl)-4,5-dihydropyrrolo[1,2-a]quinoxaline

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.34
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0666 mg/ml ; 0.000269 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.38 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000708 mg/ml ; 0.00000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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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