Bis(3,5-dimethylphenyl)phosphine oxide

Introduction

CAS No. :	187344-92-9	MDL No. :	MFCD08458884
Formula :	C16H19OP	Boiling Point :	-
Linear Structure Formula :	HOP(C6H4C2H5)2	InChI Key :	LMXRTXPFJNGAAX-UHFFFAOYSA-N
M.W :	258.30	Pubchem ID :	12022244
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.02
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	6.51
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0134 mg/ml ; 0.0000519 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.00834 mg/ml ; 0.0000323 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.48
Solubility :	0.0000847 mg/ml ; 0.000000328 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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