Dichloro[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene][[5-[(dimethylamino)sulfonyl]-2-(1-met

Introduction

CAS No. :	918870-76-5	MDL No. :	MFCD08459353
Formula :	C33H43Cl2N3O3RuS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OXLURKCRXVAJQS-UHFFFAOYSA-L
M.W :	733.75	Pubchem ID :	59856477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.39
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	182.59
TPSA :	61.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.42
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	4.86
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	3.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.04
Solubility :	0.000000672 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.54
Solubility :	0.0000021 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.29
Solubility :	0.0000000037 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.66

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	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