tert-Butyl 2-methyl-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	190906-92-4	MDL No. :	MFCD04035608
Formula :	C11H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	213.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.6
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.43 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.77 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.91 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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

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