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

Introduction

CAS No. :	284461-73-0	MDL No. :	MFCD06411450
Formula :	C21H16ClF3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLDQJTXFUGDVEO-UHFFFAOYSA-N
M.W :	464.83	Pubchem ID :	216239
Synonyms :	Bay 43-9006	Chemical Name :	4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-methylpicolinamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.48
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	4.07
Log Po/w (WLOGP) :	6.32
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00362 mg/ml ; 0.00000779 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000898 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000116 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P260-P263-P264-P270-P273-P280-P308+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H360-H362-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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