6-Chloro-5-(2-chloroethyl)indolin-2-one

Introduction

CAS No. :	118289-55-7	MDL No. :	MFCD03411598
Formula :	C10H9Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTQQXEPZEYIVDK-UHFFFAOYSA-N
M.W :	230.09	Pubchem ID :	10609474
Synonyms :		Chemical Name :	6-Chloro-5-(2-chloroethyl)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.31
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.311 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.732 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00265 mg/ml ; 0.0000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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