2-(Bromomethyl)-2-phenyl-1,3-dioxolane

Introduction

CAS No. :	3418-21-1	MDL No. :	MFCD00225209
Formula :	C10H11BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTRATOUBIPAKPQ-UHFFFAOYSA-N
M.W :	243.10	Pubchem ID :	291574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.64
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.422 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.92 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.0267 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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