2,3-Dichloro-5-(trifluoromethyl)pyridine

Introduction

CAS No. :	69045-84-7	MDL No. :	MFCD00042243
Formula :	C6H2Cl2F3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ABNQGNFVSFKJGI-UHFFFAOYSA-N
M.W :	215.99	Pubchem ID :	112234
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 :	0.0
Molar Refractivity :	39.26
TPSA :	12.89 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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0567 mg/ml ; 0.000262 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.114 mg/ml ; 0.000528 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0153 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P261-P273-P272-P270-P210-P271-P264-P280-P302+P352-P370+P378-P391-P362+P364-P333+P313-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P403+P235	UN#:	3082
Hazard Statements:	H227-H302+H332-H317-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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