85417-41-0 Tris(2,6-dimethoxyphenyl)phosphine

Introduction

CAS No. :	85417-41-0	MDL No. :	MFCD00192558
Formula :	C24H27O6P	Boiling Point :	No data available
Linear Structure Formula :	((CH3O)2C6H3)3P	InChI Key :	CMLWFCUAXGSMBB-UHFFFAOYSA-N
M.W :	442.44	Pubchem ID :	2734597
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.1
TPSA :	68.97 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00269 mg/ml ; 0.00000608 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00109 mg/ml ; 0.00000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.19
Solubility :	0.00000285 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.79

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

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