Tris(2,4-dimethylphenyl)phosphine

Introduction

CAS No. :	49676-42-8	MDL No. :	MFCD09039068
Formula :	C24H27P	Boiling Point :	No data available
Linear Structure Formula :	P(C6H3(CH3)2)3	InChI Key :	XDHRVAHAGMMFMC-UHFFFAOYSA-N
M.W :	346.45	Pubchem ID :	11759772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.94
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.52
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	6.49
Log Po/w (SILICOS-IT) :	8.54
Consensus Log Po/w :	6.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.61
Solubility :	0.0000857 mg/ml ; 0.000000247 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.89
Solubility :	0.0000443 mg/ml ; 0.000000128 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.83
Solubility :	0.0000000515 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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