2-(4-(Trifluoromethoxy)phenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

Introduction

CAS No. :	1253924-71-8	MDL No. :	MFCD22375530
Formula :	C14H14F3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWHIVSUFNKSRKF-UHFFFAOYSA-N
M.W :	313.28	Pubchem ID :	70828772
Synonyms :		Chemical Name :	2-(4-(Trifluoromethoxy)phenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.39
TPSA :	62.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.299 mg/ml ; 0.000953 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.392 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00343 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.2

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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