N,N-1,3-Phenylenedimaleimide

Introduction

CAS No. :	3006-93-7	MDL No. :	MFCD00022569
Formula :	C14H8N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPJGAEWUPXWFPL-UHFFFAOYSA-N
M.W :	268.22	Pubchem ID :	18156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.58
TPSA :	74.76 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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	5.05 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	12.3 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	3.32 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.37

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P301+P312+P330-P304+P340+P310-P403+P233	UN#:	2811
Hazard Statements:	H302-H330	Packing Group:	Ⅱ
GHS Pictogram:

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