Methyl 3-(pyridin-2-yl)benzoate

Introduction

CAS No. :	98061-20-2	MDL No. :	MFCD06801883
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	CH3OCOC6H4C5H4N	InChI Key :	WSFNTSUFRZCBNQ-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	3364101
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.95
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.207 mg/ml ; 0.000972 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.313 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00506 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H319-H317	Packing Group:	N/A
GHS Pictogram:

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