6-Nitroisoindolin-1-one

Introduction

CAS No. :	110568-64-4	MDL No. :	MFCD03093931
Formula :	C8H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKFIHDGZIPOWKP-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	22220920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.22
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-0.36
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.5 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	3.19 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.961 mg/ml ; 0.0054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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