3-(2-Ethoxybenzylidene)indolin-2-one

Introduction

CAS No. :	186611-11-0	MDL No. :	MFCD04651331
Formula :	C17H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEZFKCPUSMBMAY-KAMYIIQDSA-N
M.W :	265.31	Pubchem ID :	6509031
Synonyms :		Chemical Name :	3-(2-Ethoxybenzylidene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.44
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0455 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-3.71
Solubility :	0.052 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000284 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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