Methyl 2-(6-chloropyridin-2-yl)acetate

Introduction

CAS No. :	161807-18-7	MDL No. :	MFCD09834576
Formula :	C8H8ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KQZPAXQFNLEKLS-UHFFFAOYSA-N
M.W :	185.61	Pubchem ID :	17750150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.11
TPSA :	39.19 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) :	-10.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	-3.63
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.12
Solubility :	2470.0 mg/ml ; 13.3 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	458000.0 mg/ml ; 2470.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.14 mg/ml ; 0.000753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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