3-(2,4,6-Ttrimethoxybenzylidene)indolin-2-one

Introduction

CAS No. :	186611-52-9	MDL No. :	MFCD00118156
Formula :	C18H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBJYTZXCZDNOJW-JLHYYAGUSA-N
M.W :	311.33	Pubchem ID :	5288600
Synonyms :	SU5607	Chemical Name :	3-(2,4,6-Ttrimethoxybenzylidene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.61
TPSA :	56.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0677 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0682 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.00049 mg/ml ; 0.00000157 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

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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