2-Hydroxy-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione

Introduction

CAS No. :	5596-17-8	MDL No. :	MFCD00180244
Formula :	C8H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPVGNPSAUJFBJY-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	316847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.78
TPSA :	66.84 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	-1.01
Consensus Log Po/w :	-0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	140.0 mg/ml ; 0.772 mol/l
Class :	Very soluble
Log S (Ali) :	0.45
Solubility :	506.0 mg/ml ; 2.79 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.02
Solubility :	1900.0 mg/ml ; 10.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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