Benzyl 3-((tert-butoxycarbonyl)(methyl)amino)piperidine-1-carboxylate

Introduction

CAS No. :	1284966-16-0	MDL No. :	MFCD16496427
Formula :	C19H28N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AWSLVKRHDKOLLJ-UHFFFAOYSA-N
M.W :	348.44	Pubchem ID :	60205237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.07
TPSA :	59.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0921 mg/ml ; 0.000264 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0376 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0938 mg/ml ; 0.000269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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