5-Iodobenzo[d][1,3]dioxole

Introduction

CAS No. :	5876-51-7	MDL No. :	MFCD00079766
Formula :	C7H5IO2	Boiling Point :	No data available
Linear Structure Formula :	(CH2(O)2)(C6H3)I	InChI Key :	NMMCBIXYIYQHCP-UHFFFAOYSA-N
M.W :	248.02	Pubchem ID :	138620
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.22
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0873 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.586 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.194 mg/ml ; 0.000783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H412	Packing Group:
GHS Pictogram:

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