Methyl diethylphosphonoacetate

Name: Methyl diethylphosphonoacetate
SKU: PI1067749
Rating: 5 (1 reviews)

Catalog NumberPI1067749

CAS Number1067-74-9

CategoryAntiemetics Intermediates

Product Details

Synonyms	Methyl 2-(diethoxyphosphoryl)acetate
Purity	97%
Molecular Formula	C7H15O5P
Linear Formula	P(OCH2CH3)2(O)CH2COOCH3
Molecular Weight	210.16
Molar Refractivity	47.88

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Other Identifiers

Pubchem ID	66113
InChI Key	CTSAXXHOGZNKJR-UHFFFAOYSA-N
MDL Number	MFCD00009081

Computed Properties

Aromatic Heavy Atoms Number	0
BBB Permeant	No
Bioavailability Score	0.55
Brenk	1.0 alert
Consensus Log Po/w	0.76
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.86
Ghose	None
GI Absorption	High
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	5.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-7.49 cm/s
Log Po/w (iLOGP)	1.95
Log Po/w (MLOGP)	0.18
Log Po/w (SILICOS-IT)	0.14
Log Po/w (WLOGP)	1.43
Log Po/w (XLOGP3)	0.13
Muegge	0.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	7
Synthetic Accessibility	3.71
Topological Polar Surface Area	71.64 Å²
Veber	0.0

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