tert-Butyl 4-vinylpiperidine-1-carboxylate

Introduction

CAS No. :	180307-56-6	MDL No. :	MFCD11036128
Formula :	C12H21NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LKUCYFONIRHGSQ-UHFFFAOYSA-N
M.W :	211.30	Pubchem ID :	10910832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.73
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.731 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.362 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.97 mg/ml ; 0.0188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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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