3-Oxo-1,2-benziodoxole-1-(3H)-carbonitrile

Introduction

CAS No. :	172876-96-9	MDL No. :	MFCD08741445
Formula :	C8H4INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOTJNSUBRSAHHW-UHFFFAOYSA-N
M.W :	273.03	Pubchem ID :	390370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.19
TPSA :	50.09 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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0935 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.182 mg/ml ; 0.000666 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.125 mg/ml ; 0.000456 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H228-H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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