Nequinate

Name: Nequinate
SKU: PI13997198
Rating: 5 (1 reviews)

Catalog NumberPI13997198

CAS Number13997-19-8

CategoryAnti-Infection Intermediates

Product Details

Synonyms	Methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
Purity	97%
Molecular Formula	C22H23NO4
Molecular Weight	365.42
Molar Refractivity	106.21

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Other Identifiers

Pubchem ID	26383
InChI Key	NNOPDLNHPOLRRE-UHFFFAOYSA-N
MDL Number	MFCD00867198

Computed Properties

Aromatic Heavy Atoms Number	16
BBB Permeant	Yes
Bioavailability Score	0.55
Brenk	0.0 alert
Consensus Log Po/w	4.14
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Egan	0.0
Fraction Csp3	0.27
Ghose	None
GI Absorption	High
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	4.0
Hydrogen Bond Donor Count	1.0
Leadlikeness	3.0
Lipinski	0.0
Log Kp (Skin Permeation)	-5.0 cm/s
Log Po/w (iLOGP)	3.36
Log Po/w (MLOGP)	2.62
Log Po/w (SILICOS-IT)	5.65
Log Po/w (WLOGP)	4.08
Log Po/w (XLOGP3)	4.97
Muegge	0.0
PAINS	0.0 alert
P-gp Substrate	No
Rotatable Bond Count	8
Synthetic Accessibility	2.8
Topological Polar Surface Area	68.39 Å²
Veber	0.0

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