(S)-2-(2-(2,4-Dichlorophenoxy)acetamido)pentanedioic acid

Introduction

CAS No. :	32773-59-4	MDL No. :	MFCD01725217
Formula :	C13H13Cl2NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVFXNNPVRLQELO-VIFPVBQESA-N
M.W :	350.15	Pubchem ID :	208649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.34
TPSA :	112.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.477 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0369 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.16 mg/ml ; 0.000456 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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