5-(Aminomethyl)picolinic acid

Introduction

CAS No. :	53397-80-1	MDL No. :	MFCD13174787
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGLKYVZUHILZIE-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	45082040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.87
TPSA :	76.21 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-2.71
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-1.63
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	-0.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.65
Solubility :	683.0 mg/ml ; 4.49 mol/l
Class :	Highly soluble
Log S (Ali) :	1.66
Solubility :	6960.0 mg/ml ; 45.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	5.69 mg/ml ; 0.0374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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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