4-Methoxypyridin-3-ol

Introduction

CAS No. :	153199-54-3	MDL No. :	MFCD11044354
Formula :	C6H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHKBAGPVKNQUOC-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	11094609
Synonyms :		Chemical Name :	4-Methoxypyridin-3-ol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.75
TPSA :	42.35 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	5.73 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	14.8 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	3.66 mg/ml ; 0.0292 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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