3,4'-Dichlorodiphenyl ether

Introduction

CAS No. :	6842-62-2	MDL No. :	MFCD00043876
Formula :	C12H8Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPRGYUWRGCTBAV-UHFFFAOYSA-N
M.W :	239.10	Pubchem ID :	81283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.98
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.79
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	4.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00231 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00204 mg/ml ; 0.00000854 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000306 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
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