1-Cbz-4-(aminomethyl)piperidine

Introduction

CAS No. :	157023-34-2	MDL No. :	MFCD03001690
Formula :	C14H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABJVEAFRFGTATH-UHFFFAOYSA-N
M.W :	248.32	Pubchem ID :	21955499
Synonyms :		Chemical Name :	1-Cbz-4-(aminomethyl)piperidine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.14
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.58 mg/ml ; 0.00635 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.56 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.229 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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