3,3-Bis(bromomethyl)oxetane

Introduction

CAS No. :	2402-83-7	MDL No. :	MFCD00269694
Formula :	C5H8Br2O	Boiling Point :	-
Linear Structure Formula :	(CH2Br)2C3H4O	InChI Key :	QOPMHMFIIMJWET-UHFFFAOYSA-N
M.W :	243.92	Pubchem ID :	75464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.6
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.69 mg/ml ; 0.00693 mol/l
Class :	Soluble
Log S (Ali) :	-1.29
Solubility :	12.5 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.268 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H314-H319	Packing Group:	Ⅱ
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