3-(Bromomethyl)-3-methyloxetane

Introduction

CAS No. :	78385-26-9	MDL No. :	MFCD02684290
Formula :	C5H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MGBZKWOJRYGRTO-UHFFFAOYSA-N
M.W :	165.03	Pubchem ID :	144860
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
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 :	32.73
TPSA :	9.23 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	4.23 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	14.6 mg/ml ; 0.0886 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.39 mg/ml ; 0.00843 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P501	UN#:	3082
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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