2-Bromomethyl-1,3-dioxolane

Introduction

CAS No. :	4360-63-8	MDL No. :	MFCD00003214
Formula :	C4H7BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKIIJIDEWWXQEA-UHFFFAOYSA-N
M.W :	167.00	Pubchem ID :	78068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.27
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	-3.29
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	0.28

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 :	3060.0 mg/ml ; 18.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.48
Solubility :	499000.0 mg/ml ; 2990.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	10.3 mg/ml ; 0.0617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
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