1-(3,4-Dichlorobenzyl)indoline-2,3-dione

Introduction

CAS No. :	79183-19-0	MDL No. :	MFCD00141556
Formula :	C15H9Cl2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGRJPLRFGLMQMV-UHFFFAOYSA-N
M.W :	306.14	Pubchem ID :	1901244
Synonyms :	Apoptosis Activator 2;N-(3,4-dichlorobenzyl) Isatin;N-(3,4-dichlorobenzyl) Isatin. MDK83190;AAII	Chemical Name :	1-(3,4-Dichlorobenzyl)indoline-2,3-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.56
TPSA :	37.38 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0137 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.12
Solubility :	0.023 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.2
Solubility :	0.000192 mg/ml ; 0.000000628 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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