3-(Bis(4-methoxyphenyl)methylene)indolin-2-one

Introduction

CAS No. :	193620-69-8	MDL No. :	MFCD05865245
Formula :	C23H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUEYYIJXBRWZIB-UHFFFAOYSA-N
M.W :	357.40	Pubchem ID :	9885087
Synonyms :		Chemical Name :	3-(Bis(4-methoxyphenyl)methylene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.61
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00197 mg/ml ; 0.00000551 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00127 mg/ml ; 0.00000357 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000246 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

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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