Methyl 3-amino-5-fluoropicolinate

Introduction

CAS No. :	1052714-11-0	MDL No. :	MFCD18259055
Formula :	C7H7FN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPCNPGDFUPKRNZ-UHFFFAOYSA-N
M.W :	170.14	Pubchem ID :	66652559
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 :	1.0
Molar Refractivity :	39.88
TPSA :	65.21 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.89 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.83 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.02
Solubility :	1.64 mg/ml ; 0.00964 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:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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