1,2-Bis(diphenylphosphino)ethane

Introduction

CAS No. :	1663-45-2	MDL No. :	MFCD00003047
Formula :	C26H24P2	Boiling Point :	-
Linear Structure Formula :	P2CH2CH2(C6H5)4	InChI Key :	QFMZQPDHXULLKC-UHFFFAOYSA-N
M.W :	398.42	Pubchem ID :	74267
Synonyms :		Chemical Name :	1,2-Bis(diphenylphosphino)ethane

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.08
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.76
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.39
Log Po/w (XLOGP3) :	5.87
Log Po/w (WLOGP) :	5.25
Log Po/w (MLOGP) :	6.69
Log Po/w (SILICOS-IT) :	8.15
Consensus Log Po/w :	6.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000263 mg/ml ; 0.00000066 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.21
Solubility :	0.000244 mg/ml ; 0.000000612 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.9
Solubility :	0.000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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