5-Iodo-3-methylpyridin-2-ol

Introduction

CAS No. :	289681-47-6	MDL No. :	MFCD04111315
Formula :	C6H6INO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMXYHYVNDWELHQ-UHFFFAOYSA-N
M.W :	235.02	Pubchem ID :	2727059
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.94
TPSA :	33.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.264 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.64 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.378 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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