4-Amino-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid

Introduction

CAS No. :	183673-71-4	MDL No. :	MFCD01318728
Formula :	C11H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNHLVALLAURVJF-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	693797
Synonyms :	1-Boc-4-Aminopiperidine-4-carboxylic acid	Chemical Name :	4-Amino-1-(tert-butoxycarbonyl)piperidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.92
TPSA :	92.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-2.0
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.28
Solubility :	462.0 mg/ml ; 1.89 mol/l
Class :	Highly soluble
Log S (Ali) :	0.75
Solubility :	1380.0 mg/ml ; 5.63 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	74.8 mg/ml ; 0.306 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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

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