4-Bromo-2,3-Dichlorophenol

Introduction

CAS No. :	1940-44-9	MDL No. :	MFCD00152292
Formula :	C6H3BrCl2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQNKSTVBQXFSDQ-UHFFFAOYSA-N
M.W :	241.90	Pubchem ID :	12311538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	46.19
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) :	-5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0147 mg/ml ; 0.0000609 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.98
Solubility :	0.0252 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0296 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.78

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

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