2-Methyl-1,2-di(pyridin-3-yl)propan-1-one

Introduction

CAS No. :	54-36-4	MDL No. :	MFCD00006397
Formula :	C14H14N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJLBFSROUSIWMA-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	4174
Synonyms :	Su-4885;NSC 25265;Metyrapone, Metopirone, SU 4885, Methbipyranone, Methopyrapone	Chemical Name :	2-Methyl-1,2-di(pyridin-3-yl)propan-1-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.21
TPSA :	42.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.342 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.69 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00255 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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