Methyl 3-amino-6-(trifluoromethyl)picolinate

Introduction

CAS No. :	1256794-12-3	MDL No. :	MFCD11848220
Formula :	C8H7F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUGAODRFFSGPNM-UHFFFAOYSA-N
M.W :	220.15	Pubchem ID :	53417431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.92
TPSA :	65.21 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.771 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.334 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.509 mg/ml ; 0.00231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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