1-(Pyridin-3-yl)ethanone

Introduction

CAS No. :	350-03-8	MDL No. :	MFCD00006396
Formula :	C7H7NO	Boiling Point :	-
Linear Structure Formula :	(C5H4N)COCH3	InChI Key :	WEGYGNROSJDEIW-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	9589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.43
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	6.22 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	28.6 mg/ml ; 0.236 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.589 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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