tert-Butyl 5-bromo-2H-spiro[benzofuran-3,4'-piperidine]-1'-carboxylate

Introduction

CAS No. :	1251015-16-3	MDL No. :	MFCD14581179
Formula :	C17H22BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIPDNNVZTQRXHY-UHFFFAOYSA-N
M.W :	368.27	Pubchem ID :	71305359
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 :	0.0
Molar Refractivity :	93.04
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	3.79
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0113 mg/ml ; 0.0000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0185 mg/ml ; 0.0000503 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00555 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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

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