2-(2-Aminopyridin-3-yl)acetic acid

Introduction

CAS No. :	101860-97-3	MDL No. :	MFCD11848318
Formula :	C7H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIOPEJHJRPVVDJ-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	14739552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.19
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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.3
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	14.0 mg/ml ; 0.092 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	11.5 mg/ml ; 0.0758 mol/l
Class :	Very 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 :	1.59

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

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