Ethyl 5-nitrobenzofuran-2-carboxylate

Name: Ethyl 5-nitrobenzofuran-2-carboxylate
SKU: PI69604008
Rating: 5 (1 reviews)

Cat. No.: PI69604008

Product Details Other Identifiers Computed Properties

CAS	69604-00-8
Purity	97%
Molecular Formula	C11H9NO5
Molecular Weight	235.19
Molar Refractivity	61.12

Pubchem ID	1382954
InChI Key	ATHBGWVHAWGMAL-UHFFFAOYSA-N
MDL Number	MFCD00275272

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	4
Topological Polar Surface Area	85.26 Å²
Heavy Atom Count	17
Aromatic Heavy Atoms Number	9
Fraction Csp3	0.18
Log Po/w (iLOGP)	2.18
Log Po/w (XLOGP3)	2.88
Log Po/w (WLOGP)	2.52
Log Po/w (MLOGP)	0.65
Log Po/w (SILICOS-IT)	0.41
Consensus Log Po/w	1.73
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.69 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.58

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