(S)-(6,6'-Dimethoxy-[1,1'-biphenyl]-2,2'-diyl)bis(diphenylphosphine)

Introduction

CAS No. :	133545-17-2	MDL No. :	MFCD03095430
Formula :	C38H32O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRJVQCZJJSUHHO-UHFFFAOYSA-N
M.W :	582.61	Pubchem ID :	4246603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.05
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	182.27
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) :	-3.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.25
Log Po/w (XLOGP3) :	8.86
Log Po/w (WLOGP) :	6.89
Log Po/w (MLOGP) :	7.07
Log Po/w (SILICOS-IT) :	10.59
Consensus Log Po/w :	7.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.07
Solubility :	0.000000491 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.7
Solubility :	0.000000115 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-15.18
Solubility :	0.0 mg/ml ; 6.64e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.78

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

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