1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea

Introduction

CAS No. :	475108-18-0	MDL No. :	MFCD15146788
Formula :	C22H19ClN4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPMVMDHWKHCIDT-UHFFFAOYSA-N
M.W :	454.86	Pubchem ID :	9911830
Synonyms :	KRN951;AV-951;KRN-951, Tivozanib	Chemical Name :	1-(2-Chloro-4-((6,7-dimethoxyquinolin-4-yl)oxy)phenyl)-3-(5-methylisoxazol-3-yl)urea

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.0
TPSA :	107.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.16
Solubility :	0.00317 mg/ml ; 0.00000697 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000459 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.5
Solubility :	0.00000145 mg/ml ; 0.0000000032 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

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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