3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

Introduction

CAS No. :	138402-11-6	MDL No. :	MFCD00864464
Formula :	C25H28N6O	Boiling Point :	-
Linear Structure Formula :	HN4CC6H4C6H4CH2C7H8N2O(CH2)3CH3	InChI Key :	YOSHYTLCDANDAN-UHFFFAOYSA-N
M.W :	428.53	Pubchem ID :	3749
Synonyms :	BMS-186295;SR-47436	Chemical Name :	3-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.4
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	132.72
TPSA :	87.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	5.54
Consensus Log Po/w :	4.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00389 mg/ml ; 0.00000907 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.00088 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.61
Solubility :	0.00000104 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.3

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