2-Nitroethanol

Introduction

CAS No. :	625-48-9	MDL No. :	MFCD00007405
Formula :	C2H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KIPMDPDAFINLIV-UHFFFAOYSA-N
M.W :	91.07	Pubchem ID :	12252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.99
TPSA :	66.05 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.43
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	-1.75
Consensus Log Po/w :	-0.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	89.4 mg/ml ; 0.982 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	28.6 mg/ml ; 0.314 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.6
Solubility :	361.0 mg/ml ; 3.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H315-H319-H225	Packing Group:	Ⅱ
GHS Pictogram:

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