956951-01-2 3-Nitro-1H-pyrazole-1-ethanol

Introduction

CAS No. :	956951-01-2	MDL No. :	MFCD06804918
Formula :	C5H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNXOQNWQSFRXTL-UHFFFAOYSA-N
M.W :	157.13	Pubchem ID :	16394849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.28
TPSA :	83.87 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.71
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-2.02
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	29.1 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	17.7 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.01
Solubility :	153.0 mg/ml ; 0.973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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