(2R,2'R,3R,3'R)-3,3'-Di-tert-butyl-2,2'-diisopropyl-2,2',3,3'-tetrahydro-4,4'-bibenzo[d][1,3]oxaphos

Introduction

CAS No. :	2214207-75-5	MDL No. :	MFCD32201257
Formula :	C28H40O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	470.56	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	145.34
TPSA :	45.64 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) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	7.91
Log Po/w (MLOGP) :	5.68
Log Po/w (SILICOS-IT) :	9.07
Consensus Log Po/w :	6.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.2
Solubility :	0.0000295 mg/ml ; 0.0000000626 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.92
Solubility :	0.00000567 mg/ml ; 0.0000000121 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.62
Solubility :	0.00000113 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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