[(2-Di-cyclohexylphosphino-3,6-dimethoxy-2′,4′,6′- triisopropyl-1,1′-biphenyl)-2-(2′-amino-1,1′ -bip

Introduction

CAS No. :	1470372-59-8	MDL No. :	MFCD22572666
Formula :	C48H66NO5PPdS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUEIWHJXJNGIMT-UHFFFAOYSA-N
M.W :	906.50	Pubchem ID :	117064810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.5
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	246.72
TPSA :	117.66 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) :	-2.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.06
Log Po/w (WLOGP) :	13.3
Log Po/w (MLOGP) :	7.12
Log Po/w (SILICOS-IT) :	9.35
Consensus Log Po/w :	8.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-13.13
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-15.57
Solubility :	0.0 mg/ml ; 2.66e-16 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.36
Solubility :	0.0 mg/ml ; 4.39e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	8.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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