2-(2-((2,6-Dichlorophenyl)amino)-5-hydroxyphenyl)acetic acid

Introduction

CAS No. :	69002-84-2	MDL No. :	MFCD01672033
Formula :	C14H11Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNQURRWYKFZKJZ-UHFFFAOYSA-N
M.W :	312.15	Pubchem ID :	3052566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.57
TPSA :	69.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0114 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00248 mg/ml ; 0.00000793 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00129 mg/ml ; 0.00000412 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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