2-Methyl-5-nitroisoindoline-1,3-dione

Introduction

CAS No. :	41663-84-7	MDL No. :	MFCD00454263
Formula :	C9H6N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBCHWGTZAAZJKG-UHFFFAOYSA-N
M.W :	206.16	Pubchem ID :	92321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.54
TPSA :	83.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.446 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0703 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	3.0 mg/ml ; 0.0146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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