Pyridine-3,5-dicarboxamide

Introduction

CAS No. :	4663-99-4	MDL No. :	MFCD00229426
Formula :	C7H7N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ANNOWMBWHHKGLN-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	351759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.43
TPSA :	99.07 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-0.72
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	99.5 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	109.0 mg/ml ; 0.662 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	10.5 mg/ml ; 0.0637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

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

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