2-Hydroxy-4-methyl-5-nitropyridine

Introduction

CAS No. :	21901-41-7	MDL No. :	MFCD00010690
Formula :	C6H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AIEHUZHKFUNHCJ-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	345371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.05
TPSA :	78.94 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.58 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	0.833 mg/ml ; 0.0054 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.66 mg/ml ; 0.0627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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