1-(Pyridin-3-yl)propan-1-one

Introduction

CAS No. :	1570-48-5	MDL No. :	MFCD00023589
Formula :	C8H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDNKJMUNLKAGAM-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	74074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.24
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	3.75 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	10.4 mg/ml ; 0.0769 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.25 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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