4-Hydroxy-2,6-dimethylnicotinic acid

Introduction

CAS No. :	33259-21-1	MDL No. :	MFCD18258494
Formula :	C8H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXBRRFLLEOHXIO-UHFFFAOYSA-N
M.W :	167.16	Pubchem ID :	304687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.15
TPSA :	70.42 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.49 mg/ml ; 0.00892 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.577 mg/ml ; 0.00345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	4.29 mg/ml ; 0.0256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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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