1-Boc-3-(2-aminoethyl)piperidine

Introduction

CAS No. :	259180-77-3	MDL No. :	MFCD04038458
Formula :	C12H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GYLAYRXNMUUXJS-UHFFFAOYSA-N
M.W :	228.33	Pubchem ID :	5001227
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.91
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	4.29 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	2.1 mg/ml ; 0.00921 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	4.23 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅲ
GHS Pictogram:

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