tert-Butyl 4-amino-4-carbamoylpiperidine-1-carboxylate

Introduction

CAS No. :	288154-18-7	MDL No. :	MFCD04114477
Formula :	C11H21N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REYFNZOBKWUTGR-UHFFFAOYSA-N
M.W :	243.30	Pubchem ID :	10562199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.05
TPSA :	98.65 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	43.8 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	21.1 mg/ml ; 0.0866 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	45.3 mg/ml ; 0.186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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