3-Hydroxy-4-methyl-2-nitropyridine

Introduction

CAS No. :	15128-89-9	MDL No. :	MFCD16556274
Formula :	C6H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COIBQJMOZNXKIB-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	13900230
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.15 mg/ml ; 0.00744 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.218 mg/ml ; 0.00142 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 :	2.02

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

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