Hydroxy(1,5-cyclooctadiene)rhodium(I) dimer

Introduction

CAS No. :	73468-85-6	MDL No. :	MFCD04974244
Formula :	C16H26O2Rh2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HSFFMOISCNXZCL-MIXQCLKLSA-N
M.W :	456.19	Pubchem ID :	11144911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.89
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.4
Solubility :	0.00018 mg/ml ; 0.000000394 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.55
Solubility :	0.000127 mg/ml ; 0.000000279 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	36.0 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.68

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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