1'-(tert-Butoxycarbonyl)spiro[indene-1,4'-piperidine]-3-carboxylic acid

Introduction

CAS No. :	209128-15-4	MDL No. :	MFCD11519415
Formula :	C19H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JIXCGOZFMCOYSW-UHFFFAOYSA-N
M.W :	329.39	Pubchem ID :	49760200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.52
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0553 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0206 mg/ml ; 0.0000627 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0722 mg/ml ; 0.000219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.75

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

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