4-(Bromomethyl)furan-2(5H)-one

Introduction

CAS No. :	61934-55-2	MDL No. :	MFCD11052345
Formula :	C5H5BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGKKGXRKDWIWOD-UHFFFAOYSA-N
M.W :	177.00	Pubchem ID :	590264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.72
TPSA :	26.3 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	14.7 mg/ml ; 0.0833 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	63.4 mg/ml ; 0.358 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.21 mg/ml ; 0.0238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine