5-Hydroxyisoindoline-1,3-dione

Introduction

CAS No. :	50727-06-5	MDL No. :	MFCD11101027
Formula :	C8H5NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NHXFINXXELODNV-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	10558950
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 :	2.0
Molar Refractivity :	43.84
TPSA :	66.4 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	3.11 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	2.8 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.05 mg/ml ; 0.00641 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P301+P312+P330-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H412	Packing Group:
GHS Pictogram:

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