1H-Indene-1,2(3H)-dione

Introduction

CAS No. :	16214-27-0	MDL No. :	MFCD00463378
Formula :	C9H6O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WFFZGYRTVIPBFN-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	123358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.69
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.22

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 :	2.69 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	8.54 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.152 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P333+P313-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H317-H318-H335-H402	Packing Group:
GHS Pictogram:

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