Benzene-1,2,3-triol

Introduction

CAS No. :	87-66-1	MDL No. :	MFCD00002192
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQGWDDDVZFFDIG-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	1057
Synonyms :	Antioxidant PY;1,2,3-Trihydroxybenzene;2,3-dihydroxy Phenol;NSC 5035;Fouramine Brown AP;C.I. 76515;Benzene-1,2,3-triol	Chemical Name :	Benzene-1,2,3-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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	4.55 mg/ml ; 0.0361 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	5.44 mg/ml ; 0.0431 mol/l
Class :	Very 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 :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P270-P271-P201-P202-P261-P264-P280-P304+P340-P305+P351+P338-P301+P310-P302+P352-P312-P330-P362+P364-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H341-H412-H312+H332	Packing Group:	Ⅲ
GHS Pictogram:

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