5-Bromo-3-fluorobenzene-1,2-diol

Introduction

CAS No. :	876861-29-9	MDL No. :	MFCD19441229
Formula :	C6H4BrFO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTMLYGHAJRXVMB-UHFFFAOYSA-N
M.W :	207.00	Pubchem ID :	11579356
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 :	2.0
Molar Refractivity :	38.15
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.308 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.691 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.853 mg/ml ; 0.00412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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

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