Ethyl 2-(triphenylphosphoranylidene)propanoate

Introduction

CAS No. :	5717-37-3	MDL No. :	MFCD00009160
Formula :	C23H23O2P	Boiling Point :	-
Linear Structure Formula :	(C6H5)3PC(CH3)COOCH2CH3	InChI Key :	KZENFXVDPUMQOE-UHFFFAOYSA-N
M.W :	362.40	Pubchem ID :	79792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.78
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	5.81
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00425 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00571 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.41
Solubility :	0.00000141 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine