2,4-Dibromophenol

Introduction

CAS No. :	615-58-7	MDL No. :	MFCD00002149
Formula :	C6H4Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAXWFCTVSHEODL-UHFFFAOYSA-N
M.W :	251.90	Pubchem ID :	12005
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.87
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.03 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.121 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0742 mg/ml ; 0.000294 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H300-H313-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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