3,4-Dibromofuran

Introduction

CAS No. :	32460-02-9	MDL No. :	MFCD01318995
Formula :	C4H2Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBNAIRILIJMDEE-UHFFFAOYSA-N
M.W :	225.87	Pubchem ID :	641482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.11
TPSA :	13.14 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.124 mg/ml ; 0.000547 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.17 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.107 mg/ml ; 0.000475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P280-P301+P310+P330-P305+P351+P338+P310-P405-P501	UN#:	2922
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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