2-(4-Chloro-2-hydroxyphenoxy)acetic acid

Introduction

CAS No. :	7417-89-2	MDL No. :	MFCD13192100
Formula :	C8H7ClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJMOEYYLLVJVAS-UHFFFAOYSA-N
M.W :	202.59	Pubchem ID :	16748825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.55
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.821 mg/ml ; 0.00405 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.285 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.21 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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