(R)-Benzyl piperidin-3-ylcarbamate

Introduction

CAS No. :	478646-32-1	MDL No. :	MFCD04115318
Formula :	C13H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEHZGURGZRSODK-GFCCVEGCSA-N
M.W :	234.29	Pubchem ID :	1514176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.33
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.46 mg/ml ; 0.00621 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.39 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0408 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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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