1,2-Bis((S)-(2-methoxyphenyl)(phenyl)phosphino)ethane

Introduction

CAS No. :	97858-62-3	MDL No. :	MFCD05863547
Formula :	C28H28O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKZWXPLBVCKXNQ-ACHIHNKUSA-N
M.W :	458.47	Pubchem ID :	11419748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.74
TPSA :	45.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	5.27
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	8.27
Consensus Log Po/w :	5.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.31
Solubility :	0.000224 mg/ml ; 0.00000049 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.55
Solubility :	0.000129 mg/ml ; 0.000000282 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.1
Solubility :	0.0000000036 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	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