5-(4-Methylpiperazin-1-yl)picolinic acid

Introduction

CAS No. :	892501-96-1	MDL No. :	MFCD24219475
Formula :	C11H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBCOICFQWZXXGI-UHFFFAOYSA-N
M.W :	221.26	Pubchem ID :	57440396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.46
TPSA :	56.67 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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-1.63
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	103.0 mg/ml ; 0.467 mol/l
Class :	Very soluble
Log S (Ali) :	0.95
Solubility :	1970.0 mg/ml ; 8.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	5.89 mg/ml ; 0.0266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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