4-Bromo-1,3-benzodioxole

Introduction

CAS No. :	6698-13-1	MDL No. :	MFCD02681890
Formula :	C7H5BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZPMQHSDFWAZHP-UHFFFAOYSA-N
M.W :	201.02	Pubchem ID :	2776189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.21
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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.175 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.696 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.198 mg/ml ; 0.000984 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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