3-Bromofuran

Introduction

CAS No. :	22037-28-1	MDL No. :	MFCD00005347
Formula :	C4H3BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXWLEQZDXOQZGW-UHFFFAOYSA-N
M.W :	146.97	Pubchem ID :	89164
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	26.41
TPSA :	13.14 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 :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.267 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.2 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.532 mg/ml ; 0.00362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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