(Phenylphosphoryl)bis(mesitylmethanone)

Introduction

CAS No. :	162881-26-7	MDL No. :	MFCD01863675
Formula :	C26H27O3P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUCYFKSBFREPBC-UHFFFAOYSA-N
M.W :	418.46	Pubchem ID :	164512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.02
TPSA :	61.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	6.0
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	7.09
Consensus Log Po/w :	5.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.33
Solubility :	0.000196 mg/ml ; 0.000000469 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.06
Solubility :	0.0000365 mg/ml ; 0.0000000873 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.000000111 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P333+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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