3-(Bromomethyl)cyclobutanone

Introduction

CAS No. :	463961-43-5	MDL No. :	MFCD17170393
Formula :	C5H7BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFXLTMWRAJRYGV-UHFFFAOYSA-N
M.W :	163.01	Pubchem ID :	10942780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	9.69 mg/ml ; 0.0595 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	37.7 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.08 mg/ml ; 0.0128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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