4,5,6,7-Tetrahydro-1H-isoindole-1,3(2H)-dione

Introduction

CAS No. :	4720-86-9	MDL No. :	MFCD01735122
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFJWMGOTLUUGHF-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	34024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.98
TPSA :	46.17 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) :	1.22
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	9.15 mg/ml ; 0.0605 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.56 mg/ml ; 0.0566 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	1.99 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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