3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-N,N-dimethyl-2-oxo-1H-indole

Introduction

CAS No. :	1094614-85-3	MDL No. :	MFCD18074528
Formula :	C27H28N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGXOBLVQIVXKEB-UHFFFAOYSA-N
M.W :	440.54	Pubchem ID :	135659062
Synonyms :	BIX 02189	Chemical Name :	3-[[[3-[(Dimethylamino)methyl]phenyl]amino]phenylmethylene]-2,3-dihydro-N,N-dimethyl-2-oxo-1H-indole-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.34
TPSA :	64.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00807 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.0118 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.00000151 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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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