166815-96-9|tert-Butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate

Introduction

CAS No. :	166815-96-9	MDL No. :	MFCD05864740
Formula :	C18H27NO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DARTVAOOTJKHQW-UHFFFAOYSA-N
M.W :	369.48	Pubchem ID :	10642851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.07
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0507 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00974 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0236 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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