Ethyl 2-(triphenylphosphoranylidene)acetate

Introduction

CAS No. :	1099-45-2	MDL No. :	MFCD00009183
Formula :	C22H21O2P	Boiling Point :	-
Linear Structure Formula :	C2H5O2CCHP(C6H5)3	InChI Key :	IIHPVYJPDKJYOU-UHFFFAOYSA-N
M.W :	348.37	Pubchem ID :	70670
Synonyms :		Chemical Name :	Ethyl 2-(triphenylphosphoranylidene)acetate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.98
TPSA :	36.11 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	4.73
Log Po/w (SILICOS-IT) :	5.58
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00469 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00536 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.03
Solubility :	0.00000324 mg/ml ; 0.0000000093 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.22

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

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