3-((6-Chloropyridin-2-yl)amino)propanoic acid

Introduction

CAS No. :	76629-11-3	MDL No. :	MFCD18915444
Formula :	C8H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AGUQXLJLUUWXDE-UHFFFAOYSA-N
M.W :	200.62	Pubchem ID :	12619167
Synonyms :		Chemical Name :	3-((6-Chloropyridin-2-yl)amino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.94
TPSA :	62.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.586 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.152 mg/ml ; 0.000759 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.88
Solubility :	0.264 mg/ml ; 0.00132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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