10007-84-8 Sodium 2,6-dichlorobenzoate

Introduction

CAS No. :	10007-84-8	MDL No. :	MFCD03265334
Formula :	C7H3Cl2NaO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZSRENODTOCXKJ-UHFFFAOYSA-M
M.W :	212.99	Pubchem ID :	23686931
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.48
TPSA :	40.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.48
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.288 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.417 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.21 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine