5-Methoxynicotinonitrile

Introduction

CAS No. :	298204-74-7	MDL No. :	MFCD09909444
Formula :	C7H6N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMLPQTWDFZCDTJ-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	23159778
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.44
TPSA :	45.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.47 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	11.3 mg/ml ; 0.084 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.837 mg/ml ; 0.00624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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