2,6-Dichloro-4-(trifluoromethyl)nicotinonitrile

Introduction

CAS No. :	13600-42-5	MDL No. :	MFCD00084977
Formula :	C7HCl2F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRXXBTBGBXYHSG-UHFFFAOYSA-N
M.W :	241.00	Pubchem ID :	2736726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.97
TPSA :	36.68 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0465 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0357 mg/ml ; 0.000148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.014 mg/ml ; 0.0000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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