3-(3,4-Dichlorobenzylidene)indolin-2-one

Introduction

CAS No. :	114727-43-4	MDL No. :	MFCD00118157
Formula :	C15H9Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCJZXLNWNCVIMJ-XFFZJAGNSA-N
M.W :	290.14	Pubchem ID :	5476623
Synonyms :	NSC 247030	Chemical Name :	3-(3,4-Dichlorobenzylidene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.16
TPSA :	29.1 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 :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00642 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00986 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000633 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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