(3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate

Introduction

CAS No. :	94164-88-2	MDL No. :	MFCD31619244
Formula :	C18H19NO2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STAFOGVMELKGRI-UHFFFAOYSA-N
M.W :	345.48	Pubchem ID :	131698387
Synonyms :	compound 3k;PKM2 inhibitor;MDK4882	Chemical Name :	(3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)methyl piperidine-1-carbodithioate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.39
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	102.78
TPSA :	94.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0257 mg/ml ; 0.0000744 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00221 mg/ml ; 0.0000064 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00348 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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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