Potassium 1,3-dioxoisoindolin-2-ide

Introduction

CAS No. :	1074-82-4	MDL No. :	MFCD00005887
Formula :	C8H4KNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYRHIOVKTDQVFC-UHFFFAOYSA-M
M.W :	185.22	Pubchem ID :	3356745
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 :	40.86
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.96
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	-0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.53 mg/ml ; 0.00826 mol/l
Class :	Soluble
Log S (Ali) :	-1.46
Solubility :	6.4 mg/ml ; 0.0346 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.325 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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