5-Iodo-3-nitropyridin-2-ol

Introduction

CAS No. :	25391-59-7	MDL No. :	MFCD09743049
Formula :	C5H3IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCNPQYWDKONAFU-UHFFFAOYSA-N
M.W :	265.99	Pubchem ID :	42281384
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	47.8
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.267 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.193 mg/ml ; 0.000726 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	4.39 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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