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

Introduction

CAS No. :	95939-10-9	MDL No. :	MFCD30729971
Formula :	C20H29N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REWBCBYJTJKXOU-UHFFFAOYSA-N
M.W :	327.46	Pubchem ID :	127255382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.13
TPSA :	35.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0458 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0846 mg/ml ; 0.000258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00577 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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