2,4-Dihydroxy-6-methylnicotinonitrile

Introduction

CAS No. :	67643-17-8	MDL No. :	MFCD11847535
Formula :	C7H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMPRWVSFHGPPNE-UHFFFAOYSA-N
M.W :	150.13	Pubchem ID :	54720942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.96
TPSA :	77.14 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	1.89 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	0.649 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	7.02 mg/ml ; 0.0468 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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