tert-Butyl 4-(4-(hydroxymethyl)phenoxy)piperidine-1-carboxylate

Introduction

CAS No. :	321337-38-6	MDL No. :	MFCD31657114
Formula :	C17H25NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JVRJJDPEIIEIIA-UHFFFAOYSA-N
M.W :	307.38	Pubchem ID :	22632413
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.73
TPSA :	59.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.247 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.143 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.138 mg/ml ; 0.00045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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

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