1,3-Bis(diphenylphosphino)propane

Introduction

CAS No. :	6737-42-4	MDL No. :	MFCD00003050
Formula :	C27H26P2	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)4P2CH2CH2CH2	InChI Key :	LVEYOSJUKRVCCF-UHFFFAOYSA-N
M.W :	412.44	Pubchem ID :	81219
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.56
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) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.41
Log Po/w (XLOGP3) :	6.23
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	6.89
Log Po/w (SILICOS-IT) :	8.54
Consensus Log Po/w :	6.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000162 mg/ml ; 0.000000392 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.000107 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.29
Solubility :	0.0000000021 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.58

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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