Decoquinate

Cat. No.: PI18507896

Product Details Other Identifiers Computed Properties

CAS	18507-89-6
Synonyms	Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate
Purity	98%
Molecular Formula	C24H35NO5
Molecular Weight	417.54
Molar Refractivity	120.91

Pubchem ID	29112
InChI Key	JHAYEQICABJSTP-UHFFFAOYSA-N
MDL Number	MFCD00673686

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	15
Topological Polar Surface Area	77.88 Å²
Heavy Atom Count	30
Aromatic Heavy Atoms Number	10
Fraction Csp3	0.58
Log Po/w (iLOGP)	5.1
Log Po/w (XLOGP3)	7.41
Log Po/w (WLOGP)	6.04
Log Po/w (MLOGP)	3.07
Log Po/w (SILICOS-IT)	6.3
Consensus Log Po/w	5.58
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-3.59 cm/s
Lipinski	0.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	3.0
Synthetic Accessibility	3.32

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