[(2-Di-tert-butylphosphino-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphe

Introduction

CAS No. :	1536473-72-9	MDL No. :	MFCD25976528
Formula :	C44H62NO5PPdS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKLHIPFGYVFUGT-UHFFFAOYSA-N
M.W :	854.43	Pubchem ID :	90645614
Synonyms :

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.45
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	226.83
TPSA :	109.82 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) :	-3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.76
Log Po/w (WLOGP) :	12.7
Log Po/w (MLOGP) :	6.87
Log Po/w (SILICOS-IT) :	10.25
Consensus Log Po/w :	8.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-11.39
Solubility :	0.0000000034 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.02
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.01
Solubility :	0.0000000839 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.69

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine