(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carb

Introduction

CAS No. :	334951-90-5	MDL No. :	MFCD25976645
Formula :	C31H34N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGQSLTZPBLZNBX-UHFFFAOYSA-N
M.W :	494.63	Pubchem ID :	135837779
Synonyms :		Chemical Name :	(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	157.37
TPSA :	64.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.42
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	4.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000932 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.83
Solubility :	0.000735 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.43
Solubility :	0.000000185 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.11

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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