1-(4-Methoxybenzyl)piperidine-2,4-dione

Introduction

CAS No. :	712353-75-8	MDL No. :	MFCD17011792
Formula :	C13H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWBJCFIEUAGKDV-UHFFFAOYSA-N
M.W :	233.26	Pubchem ID :	46835622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.03
TPSA :	46.61 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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.08 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	9.25 mg/ml ; 0.0397 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.0849 mg/ml ; 0.000364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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