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

Introduction

CAS No. :	333954-86-2	MDL No. :	MFCD14155813
Formula :	C17H22N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODHVBWQNZTWKCV-UHFFFAOYSA-N
M.W :	302.37	Pubchem ID :	23019443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.32
TPSA :	62.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0939 mg/ml ; 0.00031 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0282 mg/ml ; 0.0000933 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0751 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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

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