4-Nitropyridin-3-ol

Introduction

CAS No. :	13505-06-1	MDL No. :	MFCD04114231
Formula :	C5H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVXHEFWTMMZHDG-UHFFFAOYSA-N
M.W :	140.10	Pubchem ID :	2762911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.08
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.33
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	-1.21
Consensus Log Po/w :	-0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.2 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.06 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	22.0 mg/ml ; 0.157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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

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