2-Bromo-1-cyclopropylethanone

Introduction

CAS No. :	69267-75-0	MDL No. :	MFCD08460238
Formula :	C5H7BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCCCDMWRBVVYCQ-UHFFFAOYSA-N
M.W :	163.01	Pubchem ID :	10920841
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.11
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.54 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.7 mg/ml ; 0.0717 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.45 mg/ml ; 0.0211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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