2,2-Dihydroxyindane-1,3-dione

Introduction

CAS No. :	485-47-2	MDL No. :	MFCD00003791
Formula :	C9H6O4	Boiling Point :	-
Linear Structure Formula :	C9H4(OH)2(O)2	InChI Key :	FEMOMIGRRWSMCU-UHFFFAOYSA-N
M.W :	178.14	Pubchem ID :	10236
Synonyms :		Chemical Name :	2,2-Dihydroxyindane-1,3-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.18
TPSA :	60.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-1.28
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.48 mg/ml ; 0.0196 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	10.4 mg/ml ; 0.0581 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0792 mg/ml ; 0.000445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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