1-(2-(2-(tert-Butyl)phenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea

Introduction

CAS No. :	870544-59-5	MDL No. :	MFCD28386231
Formula :	C23H22F3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHFLGPTXSIRAQK-UHFFFAOYSA-N
M.W :	445.43	Pubchem ID :	11510579
Synonyms :		Chemical Name :	1-(2-(2-(tert-Butyl)phenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	115.43
TPSA :	72.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	6.13
Log Po/w (WLOGP) :	7.59
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.29
Solubility :	0.000231 mg/ml ; 0.000000518 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.43
Solubility :	0.0000164 mg/ml ; 0.0000000368 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.57
Solubility :	0.0000012 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.41

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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