4-Bromobenzene-1,3-diol

Introduction

CAS No. :	6626-15-9	MDL No. :	MFCD00002272
Formula :	C6H5BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MPCCNXGZCOXPMG-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	81105
Synonyms :		Chemical Name :	4-Bromobenzene-1,3-diol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.19
TPSA :	40.46 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.254 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.421 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.5 mg/ml ; 0.00793 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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