Tris(4-(trifluoromethyl)phenyl)phosphine

Introduction

CAS No. :	13406-29-6	MDL No. :	MFCD00058883
Formula :	C21H12F9P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXYCJKZSCDFXLR-UHFFFAOYSA-N
M.W :	466.28	Pubchem ID :	139448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.15
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) :	-3.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	7.26
Log Po/w (WLOGP) :	9.96
Log Po/w (MLOGP) :	7.61
Log Po/w (SILICOS-IT) :	8.61
Consensus Log Po/w :	7.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.34
Solubility :	0.0000214 mg/ml ; 0.0000000459 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000199 mg/ml ; 0.0000000426 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.06
Solubility :	0.0000000407 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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