tert-Butyl 2-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	241819-85-2	MDL No. :	MFCD02683197
Formula :	C18H23NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RCKYCACUFDHCGZ-UHFFFAOYSA-N
M.W :	301.38	Pubchem ID :	10924619
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.82
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.147 mg/ml ; 0.000487 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.206 mg/ml ; 0.000683 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.011 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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

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