tert-Butyl 2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate

Introduction

CAS No. :	205383-87-5	MDL No. :	MFCD08458288
Formula :	C16H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHCRLRHLKXXJJZ-UHFFFAOYSA-N
M.W :	288.34	Pubchem ID :	11000714
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.48
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.61 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.945 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0333 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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