3-(Boc-aminomethyl)piperidine

Introduction

CAS No. :	142643-29-6	MDL No. :	MFCD01632454
Formula :	C11H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHPQHXGYYXYTDN-UHFFFAOYSA-N
M.W :	214.30	Pubchem ID :	2756030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.11
TPSA :	50.36 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.14 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.73 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.757 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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