85342-65-0 4,5,6,7-Tetrachloro-2-hydroxyisoindoline-1,3-dione

Introduction

CAS No. :	85342-65-0	MDL No. :	MFCD29088000
Formula :	C8HCl4NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UTRBHXSKVVPTLY-UHFFFAOYSA-N
M.W :	300.91	Pubchem ID :	287359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.68
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0453 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0487 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0345 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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