1,1'-(Methylenebis(4,1-phenylene))bis(1H-pyrrole-2,5-dione)

Introduction

CAS No. :	13676-54-5	MDL No. :	MFCD00005507
Formula :	C21H14N2O4	Boiling Point :	-
Linear Structure Formula :	[CH2(C6H4NC4H2O2)2]	InChI Key :	XQUPVDVFXZDTLT-UHFFFAOYSA-N
M.W :	358.35	Pubchem ID :	83648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.03
TPSA :	74.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.131 mg/ml ; 0.000366 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.188 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00589 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P271-P280-P284-P302+P352-P304+P340+P310-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H330-H335	Packing Group:	Ⅱ
GHS Pictogram:

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