1,1'-(Butane-1,4-diyl)bis(1H-pyrrole-2,5-dione)

Introduction

CAS No. :	28537-70-4	MDL No. :	MFCD01318342
Formula :	C12H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXXSHAKLDCERGU-UHFFFAOYSA-N
M.W :	248.24	Pubchem ID :	239576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.04
TPSA :	74.76 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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-1.14
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	49.2 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	69.9 mg/ml ; 0.282 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	24.0 mg/ml ; 0.0966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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