tert-Butyl 4-((methylamino)methyl)piperidine-1-carboxylate

Introduction

CAS No. :	138022-02-3	MDL No. :	MFCD06656629
Formula :	C12H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FXEYGOYVUJFORB-UHFFFAOYSA-N
M.W :	228.33	Pubchem ID :	21934652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.01
TPSA :	41.57 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.4 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.82 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.71 mg/ml ; 0.0075 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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