2-(6-Chloropyridin-3-yl)acetic acid

Introduction

CAS No. :	39891-13-9	MDL No. :	MFCD01863172
Formula :	C7H6ClNO2	Boiling Point :	-
Linear Structure Formula :	NC5H3ClCH2COOH	InChI Key :	XWVPSJPQWOVRHJ-UHFFFAOYSA-N
M.W :	171.58	Pubchem ID :	14071571
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 :	1.0
Molar Refractivity :	40.79
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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.79 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.0 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.661 mg/ml ; 0.00385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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