(Z)-3-(((3-((Dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide

Introduction

CAS No. :	334949-59-6	MDL No. :	MFCD18157583
Formula :	C25H24N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGPXKFOFEXJMBD-UHFFFAOYSA-N
M.W :	412.48	Pubchem ID :	135398492
Synonyms :		Chemical Name :	(Z)-3-(((3-((Dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	126.54
TPSA :	87.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0215 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.015 mg/ml ; 0.0000364 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000393 mg/ml ; 0.0000000095 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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