Pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetraone

Introduction

CAS No. :	2550-73-4	MDL No. :	MFCD00005004
Formula :	C10H4N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGQZLDXDWSPAOM-UHFFFAOYSA-N
M.W :	216.15	Pubchem ID :	75696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.61
TPSA :	99.86 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) :	-7.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.01
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.1 mg/ml ; 0.0375 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	15.7 mg/ml ; 0.0725 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0349 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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