5,7-Dihydroxy-2,2-dimethyl-4H-1,3-benzodioxin-4-one

Introduction

CAS No. :	137571-73-4	MDL No. :	MFCD04039957
Formula :	C10H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCUNOPZGRLWNEJ-UHFFFAOYSA-N
M.W :	210.18	Pubchem ID :	3664843
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.99
TPSA :	75.99 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.374 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.104 mg/ml ; 0.000495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.42 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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