5-Acetyl-2-methylpyridine

Introduction

CAS No. :	36357-38-7	MDL No. :	MFCD00128113
Formula :	C8H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PVRYOKQFLBSILA-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	95292
Synonyms :		Chemical Name :	5-Acetyl-2-methylpyridine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.4
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.04 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.44 mg/ml ; 0.0699 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.26 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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