3-(Bromomethyl)oxetane

Introduction

CAS No. :	1374014-30-8	MDL No. :	MFCD20278240
Formula :	C4H7BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEDRUQXJIWTVIL-UHFFFAOYSA-N
M.W :	151.00	Pubchem ID :	19905815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.18
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	8.33 mg/ml ; 0.0552 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	34.0 mg/ml ; 0.225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	5.25 mg/ml ; 0.0348 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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