3-(2,4-Dihydroxy-5-isopropylphenyl)-4-(1-methyl-1H-indol-5-yl)-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	888216-25-9	MDL No. :	MFCD22420818
Formula :	C20H20N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVAQIUULWULRNW-UHFFFAOYSA-N
M.W :	364.40	Pubchem ID :	135564985
Synonyms :	STA-9090	Chemical Name :	3-(2,4-Dihydroxy-5-isopropylphenyl)-4-(1-methyl-1H-indol-5-yl)-1H-1,2,4-triazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.0
TPSA :	96.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0146 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00612 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00325 mg/ml ; 0.00000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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