Di-tert-butyl(2',4',6'-triisopropyl-3,6-dimethoxy-[1,1'-biphenyl]-2-yl)phosphine

Introduction

CAS No. :	1160861-53-9	MDL No. :	MFCD13181930
Formula :	C31H49O2P	Boiling Point :	No data available
Linear Structure Formula :	C6H2(CH(CH3)2)3C6H2(OCH3)2P(C(CH3)3)2	InChI Key :	REWLCYPYZCHYSS-UHFFFAOYSA-N
M.W :	484.69	Pubchem ID :	44233348
Synonyms :		Chemical Name :	Di-tert-butyl(2',4',6'-triisopropyl-3,6-dimethoxy-[1,1'-biphenyl]-2-yl)phosphine

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.61
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	155.8
TPSA :	32.05 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) :	-3.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.22
Log Po/w (XLOGP3) :	8.41
Log Po/w (WLOGP) :	9.45
Log Po/w (MLOGP) :	6.65
Log Po/w (SILICOS-IT) :	10.25
Consensus Log Po/w :	8.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.81
Solubility :	0.0000075 mg/ml ; 0.0000000155 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.95
Solubility :	0.000000542 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.01
Solubility :	0.0000000476 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.24

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

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