(5S,8S)-8-(((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2

Introduction

CAS No. :	914462-92-3	MDL No. :	MFCD19443696
Formula :	C25H29ClF6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZQWMYVDLCUBQX-WVZIYJGPSA-N
M.W :	554.95	Pubchem ID :	16203739
Synonyms :		Chemical Name :	(5S,8S)-8-(((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	134.39
TPSA :	59.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	7.58
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	6.51
Consensus Log Po/w :	4.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.0005 mg/ml ; 0.000000902 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.72
Solubility :	0.00105 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.28
Solubility :	0.000000294 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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