(R)-Benzyl 3-aminopiperidine-1-carboxylate

Introduction

CAS No. :	1044560-96-4	MDL No. :	MFCD05864625
Formula :	C13H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PBFBPDLWODIXHK-GFCCVEGCSA-N
M.W :	234.29	Pubchem ID :	1514177
Synonyms :		Chemical Name :	(R)-Benzyl 3-aminopiperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.33
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.99 mg/ml ; 0.00849 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	2.32 mg/ml ; 0.00989 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.545 mg/ml ; 0.00233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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