5-Bromo-2,2-difluorobenzodioxole

Introduction

CAS No. :	33070-32-5	MDL No. :	MFCD00236212
Formula :	C7H3BrF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	237.00	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.35
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0485 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.134 mg/ml ; 0.000563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0659 mg/ml ; 0.000278 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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