2-(Pyridin-3-yl)acetic acid hydrochloride

Introduction

CAS No. :	6419-36-9	MDL No. :	MFCD00012819
Formula :	C7H8ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVCCOEWNFXXUEV-UHFFFAOYSA-N
M.W :	173.60	Pubchem ID :	2723724
Synonyms :	3-Pyridylacetic acid hydrochloride	Chemical Name :	2-(Pyridin-3-yl)acetic acid hydrochloride

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 :	1.0
Molar Refractivity :	42.75
TPSA :	50.19 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.85 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	7.35 mg/ml ; 0.0424 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.93 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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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