1-Boc-4-(Aminomethyl)-4-methylpiperidine

Introduction

CAS No. :	236406-22-7	MDL No. :	MFCD12408568
Formula :	C12H24N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMTNDQIIDCSDOU-UHFFFAOYSA-N
M.W :	228.33	Pubchem ID :	23282898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.65
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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.48 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.91 mg/ml ; 0.00837 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	2.66 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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