1,4-Bis(diphenylphosphino)butane

Introduction

CAS No. :	7688-25-7	MDL No. :	MFCD00003051
Formula :	C28H28P2	Boiling Point :	No data available
Linear Structure Formula :	(CH2)4(P(C6H5)2)2	InChI Key :	BCJVBDBJSMFBRW-UHFFFAOYSA-N
M.W :	426.47	Pubchem ID :	82124
Synonyms :		Chemical Name :	1,4-Bis(diphenylphosphino)butane

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.14
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.37
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.99
Log Po/w (XLOGP3) :	6.59
Log Po/w (WLOGP) :	6.03
Log Po/w (MLOGP) :	7.09
Log Po/w (SILICOS-IT) :	8.94
Consensus Log Po/w :	6.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.63
Solubility :	0.0000991 mg/ml ; 0.000000232 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.0000467 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.69
Solubility :	0.0000000009 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.49

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H413	Packing Group:
GHS Pictogram:

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