2-Bromobenzene-1,3,5-triol

Introduction

CAS No. :	84743-77-1	MDL No. :	MFCD22056138
Formula :	C6H5BrO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGVMEFXEWVKCLS-UHFFFAOYSA-N
M.W :	205.01	Pubchem ID :	354621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.21
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.603 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.754 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.05 mg/ml ; 0.0295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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