Ethyl 4,6-dihydroxynicotinate

Introduction

CAS No. :	6975-44-6	MDL No. :	MFCD00834976
Formula :	C8H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDHHLXABEXNRJX-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	54676837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.37
TPSA :	79.65 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.27 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.552 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	8.07 mg/ml ; 0.0441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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

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