Dichloro(2-isopropoxyphenylmethylene)(tricyclohexylphosphine)ruthenium (II)

Introduction

CAS No. :	203714-71-0	MDL No. :	MFCD03453042
Formula :	C28H45Cl2OPRu	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMKCJXPECJFQPQ-UHFFFAOYSA-L
M.W :	600.61	Pubchem ID :	10941020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	149.7
TPSA :	22.82 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 :	Yes
Log Kp (skin permeation) :	-3.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.03
Log Po/w (WLOGP) :	10.02
Log Po/w (MLOGP) :	6.9
Log Po/w (SILICOS-IT) :	5.8
Consensus Log Po/w :	6.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.99
Solubility :	0.000000613 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.4
Solubility :	0.000000239 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0303 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P501	UN#:	1325
Hazard Statements:	H228-H302+H312+H332-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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