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

Introduction

CAS No. :	849517-65-3	MDL No. :	MFCD13152331
Formula :	C7H5IO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NEMFWXWQUHOSSH-UHFFFAOYSA-N
M.W :	248.02	Pubchem ID :	18788521
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.117 mg/ml ; 0.000471 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.945 mg/ml ; 0.00381 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 :	2.48

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

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