Ethyl 6-chloro-3-fluoropicolinate

Introduction

CAS No. :	1214363-79-7	MDL No. :	MFCD14698362
Formula :	C8H7ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXOOZAOCBRWZNK-UHFFFAOYSA-N
M.W :	203.60	Pubchem ID :	46311504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.29
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.321 mg/ml ; 0.00158 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.235 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0798 mg/ml ; 0.000392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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