4-((tert-Butoxycarbonyl)amino)piperidine-4-carboxylic acid

Introduction

CAS No. :	252720-31-3	MDL No. :	MFCD03790944
Formula :	C11H20N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RAENIWWUAIMXSI-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	1268236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.92
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	-1.84
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.13
Solubility :	333.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (Ali) :	0.52
Solubility :	804.0 mg/ml ; 3.29 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	5.6 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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