1-Boc-3-Piperidinone

Introduction

CAS No. :	98977-36-7	MDL No. :	MFCD01631193
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONC5H8O	InChI Key :	RIFXIGDBUBXKEI-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	2756825
Synonyms :		Chemical Name :	1-Boc-3-Piperidinone

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.79
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	6.02 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	5.14 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	7.97 mg/ml ; 0.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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