N-(4-((6,7-Dimethoxyquinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (S)-2

Introduction

CAS No. :	1140909-48-3	MDL No. :	MFCD20923480
Formula :	C32H30FN3O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFCFMRYTXDINDK-WNQIDUERSA-N
M.W :	635.59	Pubchem ID :	25102846
Synonyms :	XL184 S-malate;BMS-907351 S-malate;XL184;Cabozantinib malate	Chemical Name :	N-(4-((6,7-Dimethoxyquinolin-4-yl)oxy)phenyl)-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (S)-2-hydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.22
Num. rotatable bonds :	13
Num. H-bond acceptors :	12.0
Num. H-bond donors :	5.0
Molar Refractivity :	162.63
TPSA :	193.61 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	3.56

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000931 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.83
Solubility :	0.0000094 mg/ml ; 0.0000000148 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.65
Solubility :	0.000000143 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.28

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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