Propane-1,3-diylbis(dicyclohexylphosphonium) tetrafluoroborate

Introduction

CAS No. :	1002345-50-7	MDL No. :	MFCD12545948
Formula :	C27H52B2F8P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJZAIJGNZUQTAM-UHFFFAOYSA-P
M.W :	612.26	Pubchem ID :	24741039
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	162.56
TPSA :	27.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.68
Log Po/w (WLOGP) :	15.1
Log Po/w (MLOGP) :	8.33
Log Po/w (SILICOS-IT) :	6.89
Consensus Log Po/w :	8.4

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.47
Solubility :	0.0000000209 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-12.24
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.95
Solubility :	0.0000681 mg/ml ; 0.000000111 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.76

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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