2,6-Dichloro-4-(trifluoromethyl)pyridin-3-amine

Introduction

CAS No. :	175277-67-5	MDL No. :	MFCD00173957
Formula :	C6H3Cl2F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVJJNBRZQVLPIC-UHFFFAOYSA-N
M.W :	231.00	Pubchem ID :	2735898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	43.66
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0868 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.08 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0373 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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