1-(2,7-Dibromospiro[fluorene-9,4'-piperidin]-1'-yl)ethanone

Introduction

CAS No. :	1616114-00-1	MDL No. :	MFCD28144724
Formula :	C19H17Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFQFRSRRRVCZKJ-UHFFFAOYSA-N
M.W :	435.15	Pubchem ID :	86731859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.91
TPSA :	20.31 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.83
Solubility :	0.000641 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00579 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000123 mg/ml ; 0.0000000282 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

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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