3-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Introduction

CAS No. :	1272758-31-2	MDL No. :	MFCD18711604
Formula :	C13H17N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZMAAQXNIHFKQU-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	57415662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.06
TPSA :	44.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.97 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	15.3 mg/ml ; 0.0663 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0505 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine