Triphenylphosphine oxide

Introduction

CAS No. :	791-28-6	MDL No. :	MFCD00002080
Formula :	C18H15OP	Boiling Point :	-
Linear Structure Formula :	(C6H5)3P(O)	InChI Key :	FIQMHBFVRAXMOP-UHFFFAOYSA-N
M.W :	278.28	Pubchem ID :	13097
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.83
TPSA :	26.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0425 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.247 mg/ml ; 0.000886 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.00000997 mg/ml ; 0.0000000358 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P501	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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