Tricyclohexylphosphonium tetrafluoroborate

Introduction

CAS No. :	58656-04-5	MDL No. :	MFCD03840580
Formula :	C18H34BF4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYSMMEUXKHJYKH-UHFFFAOYSA-O
M.W :	368.24	Pubchem ID :	11710396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.86
TPSA :	13.59 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) :	-3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.59
Log Po/w (WLOGP) :	9.18
Log Po/w (MLOGP) :	6.07
Log Po/w (SILICOS-IT) :	4.77
Consensus Log Po/w :	5.52

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.0000723 mg/ml ; 0.000000196 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.00000714 mg/ml ; 0.0000000194 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0185 mg/ml ; 0.0000501 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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