Bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate

Introduction

CAS No. :	35138-22-8	MDL No. :	MFCD00075045
Formula :	C16H24BF4Rh	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	406.07	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.2
TPSA :	0.0 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) :	-2.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	9.1
Log Po/w (WLOGP) :	8.33
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	4.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.09
Solubility :	0.0000033 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.99
Solubility :	0.000000411 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	32.0 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

Signal Word:	Danger	Class:	8,4.1
Precautionary Statements:	P210-P240-P241-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P370+P378-P405-P501	UN#:	2921
Hazard Statements:	H228-H303-H314	Packing Group:	Ⅱ
GHS Pictogram:

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