1-Boc-4-(Tosyloxy)piperidine

Introduction

CAS No. :	118811-07-7	MDL No. :	MFCD06796535
Formula :	C17H25NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IKOMRHLHPZAEMV-UHFFFAOYSA-N
M.W :	355.45	Pubchem ID :	15734713
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.26
TPSA :	81.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0663 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0148 mg/ml ; 0.0000415 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0563 mg/ml ; 0.000158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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

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