N-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinami

Introduction

CAS No. :	1800398-38-2	MDL No. :	MFCD31657408
Formula :	C25H25F3N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEPXBTCUIIGYCY-UHFFFAOYSA-N
M.W :	502.49	Pubchem ID :	90456533
Synonyms :	Naporafenib	Chemical Name :	N-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.84
TPSA :	96.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.4
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00861 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00582 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000576 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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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