3-(Acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one

Introduction

CAS No. :	668467-91-2	MDL No. :	MFCD09037562
Formula :	C17H11Cl3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	397.64	Pubchem ID :	-
Synonyms :	Ubiquitin C-terminal Hydrolase L1 Inhibitor;UCH-L1 Inhibitor	Chemical Name :	3-(Acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.74
TPSA :	58.97 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) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.32
Solubility :	0.0019 mg/ml ; 0.00000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.6
Solubility :	0.000989 mg/ml ; 0.00000249 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.0000419 mg/ml ; 0.000000105 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

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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