175136-62-6 Tris(3,5-bis(trifluoromethyl)phenyl)phosphine

Introduction

CAS No. :	175136-62-6	MDL No. :	MFCD00042428
Formula :	C24H9F18P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITJHLZVYLDBFOJ-UHFFFAOYSA-N
M.W :	670.27	Pubchem ID :	2778032
Synonyms :		Chemical Name :	Tris(3,5-bis(trifluoromethyl)phenyl)phosphine

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	18.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.16
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) :	-3.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	9.91
Log Po/w (WLOGP) :	16.47
Log Po/w (MLOGP) :	9.33
Log Po/w (SILICOS-IT) :	12.03
Consensus Log Po/w :	10.46

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.95
Solubility :	0.0000000744 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.12
Solubility :	0.0000000508 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.46
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 :	4.39

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

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