1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)benzene

Introduction

CAS No. :	53-19-0	MDL No. :	MFCD00000850
Formula :	C14H10Cl4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWBOIMRXGHLCPP-UHFFFAOYSA-N
M.W :	320.04	Pubchem ID :	4211
Synonyms :	2,4′-DDD;o,p'-DDD;brand name: Lysodren. Lisodren.;Mytotan;Khloditan;Chlodithane;DDD, Chloditan;WR13045;CB313;NSC 38721;1,1-Dichlorodiphenildichloroethane	Chemical Name :	1-Chloro-2-(2,2-dichloro-1-(4-chlorophenyl)ethyl)benzene

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.31
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	6.24
Log Po/w (WLOGP) :	5.93
Log Po/w (MLOGP) :	5.93
Log Po/w (SILICOS-IT) :	6.13
Consensus Log Po/w :	5.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000285 mg/ml ; 0.00000089 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.03
Solubility :	0.000301 mg/ml ; 0.000000941 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.0000113 mg/ml ; 0.0000000352 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H350	Packing Group:	Ⅲ
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