1,5-Bis(diphenylphosphino)pentane

Introduction

CAS No. :	27721-02-4	MDL No. :	MFCD00003052
Formula :	C29H30P2	Boiling Point :	No data available
Linear Structure Formula :	CH2(CH2CH2P(C6H5)2)2	InChI Key :	MZFPAWGWFDGCHP-UHFFFAOYSA-N
M.W :	440.50	Pubchem ID :	2733414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.17
Num. rotatable bonds :	10
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.18
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) :	-4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.16
Log Po/w (XLOGP3) :	6.95
Log Po/w (WLOGP) :	6.42
Log Po/w (MLOGP) :	7.28
Log Po/w (SILICOS-IT) :	9.33
Consensus Log Po/w :	7.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.0000605 mg/ml ; 0.000000137 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.33
Solubility :	0.0000204 mg/ml ; 0.0000000463 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.08
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.57

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

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