3-Iodo-5-nitropyridin-2-ol

Introduction

CAS No. :	25391-58-6	MDL No. :	MFCD06008303
Formula :	C5H3IN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPHDSYLWPVMRTM-UHFFFAOYSA-N
M.W :	265.99	Pubchem ID :	11780423
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.593 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.719 mg/ml ; 0.0027 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 :	2.35

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

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