N,N'-(Octane-1,8-diyl)bis(2,2-dichloroacetamide)

Introduction

CAS No. :	1477-57-2	MDL No. :
Formula :	C12H20Cl4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAOMZVDZARKPFJ-UHFFFAOYSA-N
M.W :	366.11	Pubchem ID :	15134
Synonyms :		Chemical Name :	N,N'-(Octane-1,8-diyl)bis(2,2-dichloroacetamide)

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.99
TPSA :	58.2 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0567 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (Ali) :	-4.99
Solubility :	0.00378 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000858 mg/ml ; 0.00000234 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H312-H332	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