2-Bromocyclopent-2-enone

Introduction

CAS No. :	10481-34-2	MDL No. :	MFCD11109364
Formula :	C5H5BrO	Boiling Point :	-
Linear Structure Formula :	CO(CH2)2CHCBr	InChI Key :	WJZDXONSAPNKGB-UHFFFAOYSA-N
M.W :	161.00	Pubchem ID :	3014641
Synonyms :		Chemical Name :	2-Bromocyclopent-2-enone

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.63
TPSA :	17.07 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.89 mg/ml ; 0.018 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.35 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	2.87 mg/ml ; 0.0178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
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