(R)-4-(Iodomethyl)-2,2-dimethyl-1,3-dioxolane

Introduction

CAS No. :	23735-39-9	MDL No. :	MFCD07367263
Formula :	C6H11IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBKBPYFNBFEICG-YFKPBYRVSA-N
M.W :	242.06	Pubchem ID :	10944586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	44.01
TPSA :	18.46 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.28 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	6.24 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.99 mg/ml ; 0.00822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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