6715-84-0 Methyl 4-Nitro-1H-pyrazole-1-acetate

Introduction

CAS No. :	6715-84-0	MDL No. :	MFCD00297173
Formula :	C6H7N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEADOFDFVOSIOA-UHFFFAOYSA-N
M.W :	185.14	Pubchem ID :	4986742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.21
TPSA :	89.94 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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	-2.01
Consensus Log Po/w :	-0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	16.2 mg/ml ; 0.0873 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.55 mg/ml ; 0.03 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.27
Solubility :	98.7 mg/ml ; 0.533 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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