9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one

Introduction

CAS No. :	1223001-51-1	MDL No. :	MFCD18782652
Formula :	C24H15F3N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUXXEUUYCAYESJ-UHFFFAOYSA-N
M.W :	432.40	Pubchem ID :	51358113
Synonyms :		Chemical Name :	9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.04
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.48
TPSA :	73.8 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	6.36
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000821 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000846 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.17
Solubility :	0.000000294 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.91

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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