3-Benzyl-6-bromo-2-methoxyquinoline

Cat. No.: PI654655693

Product Details Other Identifiers Computed Properties

CAS	654655-69-3
Purity	95%
Molecular Formula	C17H14BrNO
Molecular Weight	328.20
Molar Refractivity	85.39

Pubchem ID	11667032
InChI Key	WMFHVNYOCKTDMX-UHFFFAOYSA-N
MDL Number	MFCD22493488

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	3
Topological Polar Surface Area	22.12 Å²
Heavy Atom Count	20
Aromatic Heavy Atoms Number	16
Fraction Csp3	0.12
Log Po/w (iLOGP)	3.43
Log Po/w (XLOGP3)	5.11
Log Po/w (WLOGP)	4.6
Log Po/w (MLOGP)	4.14
Log Po/w (SILICOS-IT)	5.05
Consensus Log Po/w	4.46
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-4.67 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.25

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