(S)-(3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)

Introduction

CAS No. :	934660-93-2	MDL No. :	MFCD22124461
Formula :	C21H21F3IN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	531.31	Pubchem ID :	-
Synonyms :	XL518;GDC-0973;RG-7420	Chemical Name :	(S)-(3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-(piperidin-2-yl)azetidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.92
TPSA :	64.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.54
Solubility :	0.00152 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00618 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000281 mg/ml ; 0.0000000528 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.92

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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