6-((7-((1-Aminocyclopropyl)methoxy)-6-methoxyquinolin-4-yl)oxy)-N-methyl-1-naphthamide

Introduction

CAS No. :	1058137-23-7	MDL No. :	MFCD20527751
Formula :	C26H25N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUDVHEFYRIWYQD-UHFFFAOYSA-N
M.W :	443.49	Pubchem ID :	25031915
Synonyms :	E-3810;Lucitanib hydrochloride;AL3810	Chemical Name :	6-((7-((1-Aminocyclopropyl)methoxy)-6-methoxyquinolin-4-yl)oxy)-N-methyl-1-naphthamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.23
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.8
TPSA :	95.7 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.79
Solubility :	0.00718 mg/ml ; 0.0000162 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00214 mg/ml ; 0.00000482 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.64
Solubility :	0.00000103 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.87

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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