(Oxybis(2,1-phenylene))bis(dicyclohexylphosphine)

Introduction

CAS No. :	434336-16-0	MDL No. :	MFCD03058784
Formula :	C36H52OP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPFGZHCWLVSVKJ-UHFFFAOYSA-N
M.W :	562.75	Pubchem ID :	4499096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	177.21
TPSA :	36.41 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) :	-2.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.07
Log Po/w (XLOGP3) :	9.83
Log Po/w (WLOGP) :	11.02
Log Po/w (MLOGP) :	8.1
Log Po/w (SILICOS-IT) :	10.39
Consensus Log Po/w :	9.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.22
Solubility :	0.000000338 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.52
Solubility :	0.0000000171 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.37
Solubility :	0.0000000242 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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