Methyl 4-chloro-3-fluoropicolinate

Introduction

CAS No. :	1034921-05-5	MDL No. :	MFCD16293406
Formula :	C7H5ClFNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEROPLWMUGCPSB-UHFFFAOYSA-N
M.W :	189.57	Pubchem ID :	59200355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.48
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) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.812 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (Ali) :	-2.21
Solubility :	1.17 mg/ml ; 0.00615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.19 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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