(R)-1-((4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)oxy)propa

Introduction

CAS No. :	649735-46-6	MDL No. :	MFCD13194684
Formula :	C19H19FN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCWUXEGQKLTGDX-LLVKDONJSA-N
M.W :	370.38	Pubchem ID :	11234052
Synonyms :	BMS-540215	Chemical Name :	(R)-1-((4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)oxy)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.26
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.52
TPSA :	84.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0243 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0137 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.86
Solubility :	0.000508 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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