6-((6-(Hydroxymethyl)pyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide

Introduction

CAS No. :	890128-81-1	MDL No. :	MFCD30534392
Formula :	C23H16F3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNLSTLQFDDAULK-UHFFFAOYSA-N
M.W :	439.39	Pubchem ID :	24756034
Synonyms :		Chemical Name :	6-((6-(Hydroxymethyl)pyrimidin-4-yl)oxy)-N-(3-(trifluoromethyl)phenyl)-1-naphthamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.09
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.4
TPSA :	84.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	4.18
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.0025 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.000961 mg/ml ; 0.00000219 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.71
Solubility :	0.000000867 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

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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