Methyl diethylphosphonoacetate

Cat. No.: PI1067749

Product Details Other Identifiers Computed Properties

CAS	1067-74-9
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

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

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

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