1-(Mesitylsulfonyl)-3-nitro-1H-1,2,4-triazole

Introduction

CAS No. :	74257-00-4	MDL No. :	MFCD00009754
Formula :	C11H12N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFYDWLYPIXHPML-UHFFFAOYSA-N
M.W :	296.30	Pubchem ID :	716901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.81
TPSA :	119.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	-0.95
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.104 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (Ali) :	-4.64
Solubility :	0.00686 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.288 mg/ml ; 0.000971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

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