tert-Butyl 3-(((tert-butyldimethylsilyl)oxy)methyl)-4-oxopiperidine-1-carboxylate

Introduction

CAS No. :	849767-21-1	MDL No. :	MFCD11110445
Formula :	C17H33NO4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAHLOXSIZAHFSJ-UHFFFAOYSA-N
M.W :	343.53	Pubchem ID :	71304632
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.39
TPSA :	55.84 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.04
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0984 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0289 mg/ml ; 0.000084 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.15 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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