4-Amino-6-methoxypicolinonitrile

Introduction

CAS No. :	1335053-51-4	MDL No. :	MFCD27922062
Formula :	C7H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTQKETSVOODRAU-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	89544536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.85
TPSA :	71.93 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.46 mg/ml ; 0.0366 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.65 mg/ml ; 0.0245 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.06 mg/ml ; 0.0138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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