Methyl 2-acetylisonicotinate

Introduction

CAS No. :	138715-82-9	MDL No. :	MFCD09032412
Formula :	C9H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKPFTQQVEGRJCF-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	11579220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.71
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.07 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	5.94 mg/ml ; 0.0331 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.657 mg/ml ; 0.00366 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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