Ethyl 2-(triphenylphosphoranylidene)propanoate

Cat. No.: PI5717373

Product Details Other Identifiers Computed Properties

CAS	5717-37-3
Purity	97% HPLC
Molecular Formula	C23H23O2P
Molecular Weight	362.40
Molar Refractivity	112.78

Pubchem ID	79792
InChI Key	KZENFXVDPUMQOE-UHFFFAOYSA-N
MDL Number	MFCD00009160

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	6
Topological Polar Surface Area	36.11 Å²
Heavy Atom Count	26
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.13
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
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.44 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.14

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