(2Rp)-1-[(1S)-1-[Bis(1,1-dimethylethyl)phosphino]ethyl]-2-(di-1-naphthalenylphosphino)ferrocene

Introduction

CAS No. :	849924-44-3	MDL No. :	MFCD08561161
Formula :	C40H44FeP2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXFGVYYAQJHRID-WLOLSGMKSA-N
M.W :	642.57	Pubchem ID :	16218695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.3
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	193.76
TPSA :	27.18 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) :	-2.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	10.56
Log Po/w (WLOGP) :	11.24
Log Po/w (MLOGP) :	8.68
Log Po/w (SILICOS-IT) :	10.31
Consensus Log Po/w :	8.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.36
Solubility :	0.0000000281 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-11.08
Solubility :	0.0000000053 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.58
Solubility :	0.0000000017 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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