tert-Butyl spiro[indoline-3,4'-piperidine]-1-carboxylate hydrochloride

Introduction

CAS No. :	1243474-66-9	MDL No. :	MFCD15071705
Formula :	C17H25ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEJKMPOEGKDSEK-UHFFFAOYSA-N
M.W :	324.85	Pubchem ID :	70701197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.05
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0344 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0399 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.33
Solubility :	0.0153 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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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