tert-Butyl 5-chloro-3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	849106-20-3	MDL No. :	MFCD24849714
Formula :	C17H20ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWDPBBOKRCHLBT-UHFFFAOYSA-N
M.W :	337.80	Pubchem ID :	71464148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.33
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	3.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0378 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0298 mg/ml ; 0.0000881 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.0108 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.19

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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