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

Introduction

CAS No. :	755037-03-7	MDL No. :	MFCD16038047
Formula :	C21H15ClF4N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNHKPVJBJVTLMP-UHFFFAOYSA-N
M.W :	482.82	Pubchem ID :	11167602
Synonyms :	BAY 73-4506;Fluoro-Sorafenib;Regorafenib. trade name: Stivarga.	Chemical Name :	4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide

Physicochemical Properties

Num. heavy atoms :	33
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 :	112.44
TPSA :	92.35 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00259 mg/ml ; 0.00000537 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000735 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.86
Solubility :	0.000000663 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405	UN#:	N/A
Hazard Statements:	H302-H361-H373	Packing Group:	N/A
GHS Pictogram:

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