tert-Butyl 2-carbamoylpiperidine-1-carboxylate

Introduction

CAS No. :	388077-74-5	MDL No. :	MFCD02183582
Formula :	C11H20N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIFYKONQFFJILQ-UHFFFAOYSA-N
M.W :	228.29	Pubchem ID :	2756820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.31
TPSA :	72.63 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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	12.8 mg/ml ; 0.0563 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	7.19 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	30.7 mg/ml ; 0.135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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