2-(2,4,6-Trichlorophenoxy)acetic acid

Introduction

CAS No. :	575-89-3	MDL No. :	MFCD00053498
Formula :	C8H5Cl3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZDCLQBOHGBWOI-UHFFFAOYSA-N
M.W :	255.48	Pubchem ID :	11331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.54
TPSA :	46.53 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0341 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.011 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0435 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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