1,3-Dimethylpiperidin-4-one

Introduction

CAS No. :	4629-80-5	MDL No. :	MFCD00100893
Formula :	C7H13NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGDGMIWDPMJYPP-UHFFFAOYSA-N
M.W :	127.18	Pubchem ID :	107311
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.66
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	19.6 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	67.0 mg/ml ; 0.526 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	12.8 mg/ml ; 0.101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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