tert-Butyl 4-propionylpiperidine-1-carboxylate

Introduction

CAS No. :	419571-73-6	MDL No. :	MFCD12912615
Formula :	C13H23NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IGSFTWJIBCDRRD-UHFFFAOYSA-N
M.W :	241.33	Pubchem ID :	21912753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.21
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.85 mg/ml ; 0.00767 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.06 mg/ml ; 0.0044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	2.3 mg/ml ; 0.00953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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