tert-Butyl (1-(2-aminoethyl)piperidin-4-yl)carbamate

Introduction

CAS No. :	259180-79-5	MDL No. :	MFCD18373985
Formula :	C12H25N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKJWSGAHIGPUIG-UHFFFAOYSA-N
M.W :	243.35	Pubchem ID :	23562647
Synonyms :		Chemical Name :	tert-Butyl (1-(2-aminoethyl)piperidin-4-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.72
TPSA :	67.59 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	11.7 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	6.51 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.02 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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