N-(4-Chloro-3-cyano-7-ethoxy-6-quinolinyl)acetamide

Introduction

CAS No. :	848133-76-6	MDL No. :	MFCD09263704
Formula :	C14H12ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDXGFTCQRAQEEG-UHFFFAOYSA-N
M.W :	289.72	Pubchem ID :	11358234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.08
TPSA :	75.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.268 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.162 mg/ml ; 0.000558 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.0014 mg/ml ; 0.00000482 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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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