tert-Butyl 4-(4-carbamoylphenoxy)piperidine-1-carboxylate

Introduction

CAS No. :	609781-33-1	MDL No. :	MFCD24470001
Formula :	C17H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMEPMWIIELZLHZ-UHFFFAOYSA-N
M.W :	320.38	Pubchem ID :	23068080
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.7
TPSA :	81.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.309 mg/ml ; 0.000964 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.0875 mg/ml ; 0.000273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.254 mg/ml ; 0.000794 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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