1-Boc-3-[(Dimethylamino)methylene]-4-oxopiperidine

Introduction

CAS No. :	157327-41-8	MDL No. :	MFCD09998331
Formula :	C13H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	254.33	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.64
TPSA :	49.85 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.6 mg/ml ; 0.022 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	9.49 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	7.35 mg/ml ; 0.0289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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