N-Methyl-N-(2-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)

Introduction

CAS No. :	717906-29-1	MDL No. :	MFCD16038300
Formula :	C22H21F3N6O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POJZIZBONPAWIV-UHFFFAOYSA-N
M.W :	506.50	Pubchem ID :	11598628
Synonyms :		Chemical Name :	N-Methyl-N-(2-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	128.83
TPSA :	124.7 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.22
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0134 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.00457 mg/ml ; 0.00000903 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.42
Solubility :	0.00000191 mg/ml ; 0.0000000038 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.48

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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