2-Hydroxyisoindoline-1,3-dione

Introduction

CAS No. :	524-38-9	MDL No. :	MFCD00005891
Formula :	C8H5NO3	Boiling Point :	-
Linear Structure Formula :	HON(CO)2C6H4	InChI Key :	CFMZSMGAMPBRBE-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	10665
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	42.64
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.98 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.99 mg/ml ; 0.0244 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	5.44 mg/ml ; 0.0333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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