Benzene-1,2,4-triol

Introduction

CAS No. :	533-73-3	MDL No. :	MFCD00002198
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	(OH)2C6H3(OH)	InChI Key :	GGNQRNBDZQJCCN-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	10787
Synonyms :		Chemical Name :	Benzene-1,2,4-triol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.51
TPSA :	60.69 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 :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	1.53 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	0.906 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	29.6 mg/ml ; 0.234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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