Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate

Name: Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate
SKU: PI51145574
Rating: 5 (1 reviews)

Catalog NumberPI51145574

CAS Number51145-57-4

CategoryAntineoplastics Intermediates

Ethyl 2-((dimethylamino)methylene)-3-oxobutanoate

Product Details

Purity	95%
Molecular Formula	C9H15NO3
Molecular Weight	185.22
Molar Refractivity	49.28

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Other Identifiers

Pubchem ID	2763877
InChI Key	LQSOVGAUOHMPLK-SOFGYWHQSA-N
MDL Number	MFCD00087563

Computed Properties

Aromatic Heavy Atoms Number	0
BBB Permeant	Yes
Bioavailability Score	0.55
Brenk	3.0 alert
Consensus Log Po/w	0.84
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Egan	0.0
Fraction Csp3	0.56
Ghose	None
GI Absorption	High
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3.0
Hydrogen Bond Donor Count	0.0
Leadlikeness	1.0
Lipinski	0.0
Log Kp (Skin Permeation)	-6.9 cm/s
Log Po/w (iLOGP)	2.02
Log Po/w (MLOGP)	0.34
Log Po/w (SILICOS-IT)	0.49
Log Po/w (WLOGP)	0.58
Log Po/w (XLOGP3)	0.74
Muegge	1.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	5
Synthetic Accessibility	2.44
Topological Polar Surface Area	46.61 Å²
Veber	0.0

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