3-(2-Methoxybenzylidene)indolin-2-one

Introduction

CAS No. :	186611-04-1	MDL No. :	MFCD01595259
Formula :	C16H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEQZEVOPIKSAJP-RAXLEYEMSA-N
M.W :	251.28	Pubchem ID :	672251
Synonyms :	SU4949	Chemical Name :	3-(2-Methoxybenzylidene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.63
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0722 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.116 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.57
Solubility :	0.000679 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

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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