2-Iodo-6-(trifluoromethyl)pyridin-3-amine

Introduction

CAS No. :	920979-04-0	MDL No. :	MFCD11044265
Formula :	C6H4F3IN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGLQPMZEWVGHHQ-UHFFFAOYSA-N
M.W :	288.01	Pubchem ID :	53425479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.36
TPSA :	38.91 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.65
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) :	-3.05
Solubility :	0.256 mg/ml ; 0.000889 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.75 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0917 mg/ml ; 0.000318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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

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