Methyl 3-hydroxyisonicotinate

Introduction

CAS No. :	10128-72-0	MDL No. :	MFCD00661299
Formula :	C7H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJRUFSZEJPZKQV-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	12414071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.54
TPSA :	59.42 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) :	1.63
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.61 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	2.83 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	4.73 mg/ml ; 0.0309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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