Bis(4-(trifluoromethyl)phenyl)phosphine oxide

Introduction

CAS No. :	15929-43-8	MDL No. :	MFCD27952973
Formula :	C14H9F6OP	Boiling Point :	-
Linear Structure Formula :	HP(O)(CF3C6H4)2	InChI Key :	OUILBJIDCJXKEC-UHFFFAOYSA-N
M.W :	338.19	Pubchem ID :	12022239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.16
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	6.54
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	6.6
Consensus Log Po/w :	4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00596 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.0052 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.67
Solubility :	0.0000718 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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