Pyridine-3,4-diol

Introduction

CAS No. :	10182-48-6	MDL No. :	MFCD01691806
Formula :	C5H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCUUVWCJGRQCMZ-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	105085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.28
TPSA :	53.35 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	7.48 mg/ml ; 0.0673 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	16.9 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	17.1 mg/ml ; 0.154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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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