(1,3-Bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene)dichloro(phenylmethylene)(tricyclohexylphosphi

Introduction

CAS No. :	246047-72-3	MDL No. :	MFCD03453237
Formula :	C46H65Cl2N2PRu	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCDPQMAOJARMTG-UHFFFAOYSA-L
M.W :	848.97	Pubchem ID :	11147261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	241.72
TPSA :	20.07 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-2.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.17
Log Po/w (WLOGP) :	12.97
Log Po/w (MLOGP) :	9.22
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	8.48

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.26
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.64
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.61
Solubility :	0.0000000206 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.58

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅱ
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