2,6-Diacetylpyridine

Introduction

CAS No. :	1129-30-2	MDL No. :	MFCD00006304
Formula :	C9H9NO2	Boiling Point :	-
Linear Structure Formula :	NC5H3(C(CH3)O)2	InChI Key :	BEZVGIHGZPLGBL-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	70790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.63
TPSA :	47.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.65 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.63 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.335 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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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