4-(4-(Benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one

Introduction

CAS No. :	90729-43-4	MDL No. :	MFCD00865661
Formula :	C32H39NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MJJALKDDGIKVBE-UHFFFAOYSA-N
M.W :	469.66	Pubchem ID :	3191
Synonyms :	LAS-W 090;RP64305;Kestin;Evastel;Busidril;Bactil;Ebatrol;Aleva;Ebastel;Kestine;Brand name: Evastin	Chemical Name :	4-(4-(Benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.41
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	149.12
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.01
Log Po/w (XLOGP3) :	7.2
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	4.73
Log Po/w (SILICOS-IT) :	7.33
Consensus Log Po/w :	6.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.01
Solubility :	0.0000461 mg/ml ; 0.0000000981 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.64
Solubility :	0.0000107 mg/ml ; 0.0000000228 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.94
Solubility :	0.0000000537 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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