3,4-Pyridinedicarboximide

Introduction

CAS No. :	4664-01-1	MDL No. :	MFCD00013439
Formula :	C7H4N2O2	Boiling Point :	-
Linear Structure Formula :	C5H3N(CO)2NH	InChI Key :	SJSABZBUTDSWMJ-UHFFFAOYSA-N
M.W :	148.12	Pubchem ID :	72926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.61
TPSA :	59.06 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	16.9 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	55.3 mg/ml ; 0.373 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.61 mg/ml ; 0.00412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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