1-Phenyl-2-(triphenylphosphoranylidene)ethanone

Introduction

CAS No. :	859-65-4	MDL No. :	MFCD00014088
Formula :	C26H21OP	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PCHC(O)C6H5	InChI Key :	MZRSAJZDYIISJW-UHFFFAOYSA-N
M.W :	380.42	Pubchem ID :	70073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	121.98
TPSA :	26.88 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 :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	5.48
Log Po/w (SILICOS-IT) :	6.73
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.8
Solubility :	0.000606 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00109 mg/ml ; 0.00000287 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.99
Solubility :	0.0000000387 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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