N-(2-Hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide

Introduction

CAS No. :	778277-15-9	MDL No. :	MFCD16877246
Formula :	C20H17F3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIQUYGWWHIHOCF-UHFFFAOYSA-N
M.W :	418.37	Pubchem ID :	44129660
Synonyms :		Chemical Name :	N-(2-Hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.15
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	102.66
TPSA :	96.37 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0134 mg/ml ; 0.000032 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00254 mg/ml ; 0.00000606 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.51
Solubility :	0.000013 mg/ml ; 0.0000000312 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P305+P351+P338-P321-P330-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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