1-(2-Methoxyethyl)-4-nitro-1H-pyrazole

Introduction

CAS No. :	948570-75-0	MDL No. :	MFCD02755678
Formula :	C6H9N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGZBZPUTFUMZBQ-UHFFFAOYSA-N
M.W :	171.15	Pubchem ID :	57820554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.01
TPSA :	72.87 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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-0.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	24.1 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	20.3 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	32.4 mg/ml ; 0.189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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