4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrochlor

Introduction

CAS No. :	835621-07-3	MDL No. :
Formula :	C21H16Cl2F4N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACSWJKPZXNIVMY-UHFFFAOYSA-N
M.W :	519.28	Pubchem ID :	66577009
Synonyms :	BAY 73-4506 hydrochloride;Stivarga	Chemical Name :	4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.41
TPSA :	92.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	7.68
Log Po/w (MLOGP) :	3.49
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.07

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.99
Solubility :	0.000533 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.65
Solubility :	0.000117 mg/ml ; 0.000000225 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000714 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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