N-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-((6-((methylamino)methyl)pyrimidin-4-yl)oxy)-1H-i

Introduction

CAS No. :	1229453-99-9	MDL No. :	MFCD31715417
Formula :	C20H18F3N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPIHPLVWOUDMPF-UHFFFAOYSA-N
M.W :	445.40	Pubchem ID :	59394698
Synonyms :	LHA510	Chemical Name :	N-(1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-((6-((methylamino)methyl)pyrimidin-4-yl)oxy)-1H-indole-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.35
TPSA :	98.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0411 mg/ml ; 0.0000922 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0356 mg/ml ; 0.0000799 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.5
Solubility :	0.000141 mg/ml ; 0.000000318 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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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