4-Methyl-3-propoxy-1H-1,2,4-triazol-5(4H)-one

Introduction

CAS No. :	145027-96-9	MDL No. :	MFCD09744039
Formula :	C6H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSOFIFZZCZLBFE-UHFFFAOYSA-N
M.W :	157.17	Pubchem ID :	11321092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.22
TPSA :	59.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	6.53 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.8 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	8.72 mg/ml ; 0.0555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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