Methyl isonicotinate

Introduction

CAS No. :	2459-09-8	MDL No. :	MFCD00006427
Formula :	C7H7NO2	Boiling Point :	-
Linear Structure Formula :	C5NH4C(O)(OCH3)	InChI Key :	OLXYLDUSSBULGU-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	227085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.52
TPSA :	39.19 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	3.86 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.28
Solubility :	7.25 mg/ml ; 0.0528 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.16 mg/ml ; 0.00849 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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

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