5-Bromo-2H-spiro[benzofuran-3,4'-piperidine] hydrochloride

Introduction

CAS No. :	1923052-18-9	MDL No. :	MFCD29038813
Formula :	C12H15BrClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VENPYWDQLRBJRN-UHFFFAOYSA-N
M.W :	304.61	Pubchem ID :	92132801
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.16
TPSA :	21.26 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 :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0258 mg/ml ; 0.0000846 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.4
Solubility :	0.121 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.69
Solubility :	0.00621 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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