829-45-8 Methyl 3-(4-Pyridyl)-3-oxopropanoate

Introduction

CAS No. :	829-45-8	MDL No. :	MFCD00466380
Formula :	C9H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJDIWFXVVDOKCM-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	10241380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.33
TPSA :	56.26 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.45 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	8.7 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.631 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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