1,6-Bis(diphenylphosphino)hexane

Introduction

CAS No. :	19845-69-3	MDL No. :	MFCD00003053
Formula :	C30H32P2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GPORFKPYXATYNX-UHFFFAOYSA-N
M.W :	454.52	Pubchem ID :	2754312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.2
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	146.99
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.45
Log Po/w (XLOGP3) :	7.3
Log Po/w (WLOGP) :	6.81
Log Po/w (MLOGP) :	7.47
Log Po/w (SILICOS-IT) :	9.73
Consensus Log Po/w :	7.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.09
Solubility :	0.0000373 mg/ml ; 0.000000082 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.7
Solubility :	0.00000913 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.47
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.72

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

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