Methyl 2-(2,3-dichlorobenzylidene)-3-oxobutanoate

Name: Methyl 2-(2,3-dichlorobenzylidene)-3-oxobutanoate
SKU: PI74073226
Rating: 5 (1 reviews)

Cat. No.: PI74073226

Product Details Other Identifiers Computed Properties

CAS	74073-22-6
Purity	95%
Molecular Formula	C12H10Cl2O3
Molecular Weight	273.11
Molar Refractivity	67.27

Pubchem ID	11821770
InChI Key	QQXPSPWWWCQBFM-RMKNXTFCSA-N
MDL Number	MFCD00800930

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	43.37 Å²
Heavy Atom Count	17
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.17
Log Po/w (iLOGP)	2.54
Log Po/w (XLOGP3)	3.1
Log Po/w (WLOGP)	3.03
Log Po/w (MLOGP)	2.88
Log Po/w (SILICOS-IT)	3.67
Consensus Log Po/w	3.05
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.76 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	3.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.6

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