3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide

Introduction

CAS No. :	778270-11-4	MDL No. :	MFCD09265253
Formula :	C18H13F3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEVYNIUIFUYDGI-UHFFFAOYSA-N
M.W :	374.32	Pubchem ID :	5311510
Synonyms :	Bcr-Abl Inhibitor	Chemical Name :	3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.79
TPSA :	90.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	5.15
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00834 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00153 mg/ml ; 0.0000041 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000473 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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