34824-58-3 2-(2-Bromophenyl)-1,3-dioxolane

Introduction

CAS No. :	34824-58-3	MDL No. :	MFCD00155124
Formula :	C9H9BrO2	Boiling Point :	-
Linear Structure Formula :	BrC6H4CH(OCH2)2	InChI Key :	IWSGKSUCFVOWQU-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	553534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.78
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.334 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.11 mg/ml ; 0.00923 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.105 mg/ml ; 0.00046 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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