Methyl 5-(benzo[d][1,3]dioxol-5-yl)picolinate

Introduction

CAS No. :	1799412-38-6	MDL No. :	MFCD28902477
Formula :	C14H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEVFGFGOJUFMOF-UHFFFAOYSA-N
M.W :	257.24	Pubchem ID :	91758959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.02
TPSA :	57.65 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.139 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.119 mg/ml ; 0.000462 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.0108 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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