tert-Butyl 4-amino-4-(aminomethyl)piperidine-1-carboxylate

Introduction

CAS No. :	871115-32-1	MDL No. :	MFCD08234568
Formula :	C11H23N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFRZXIHYVYRFPV-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	22975818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.85
TPSA :	81.58 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	41.2 mg/ml ; 0.18 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	32.4 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	14.9 mg/ml ; 0.065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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