1-(4,6-Dimethylpyridin-2-yl)ethanone

Introduction

CAS No. :	59576-31-7	MDL No. :	MFCD07367303
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWZFETYQIYPLIE-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	23003513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.36
TPSA :	29.96 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.11 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.0 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.114 mg/ml ; 0.000766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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