5-Methoxypicolinonitrile

Introduction

CAS No. :	89809-63-2	MDL No. :	MFCD08543467
Formula :	C7H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUGRSPXJFBZQSS-UHFFFAOYSA-N
M.W :	134.14	Pubchem ID :	13144279
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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	3.34 mg/ml ; 0.0249 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	5.0 mg/ml ; 0.0373 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 :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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