4-(4-Amino-3-chlorophenoxy)-7-methoxyquinoline-6-carboxamide

Introduction

CAS No. :	417722-93-1	MDL No. :	MFCD29072801
Formula :	C17H14ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFQLBCBNNWFEPV-UHFFFAOYSA-N
M.W :	343.76	Pubchem ID :	22936472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.26
TPSA :	100.46 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	3.38
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0568 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0187 mg/ml ; 0.0000543 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000435 mg/ml ; 0.00000126 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

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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