6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene

Cat. No.: PI119999223

Product Details Other Identifiers Computed Properties

CAS	119999-22-3
Purity	95%
Molecular Formula	C15H21Br
Linear Formula	BrC10H11C5H10
Molecular Weight	281.23
Molar Refractivity	75.53

Pubchem ID	10039346
InChI Key	ONNHBALCPUEXBT-UHFFFAOYSA-N
MDL Number	MFCD08235072

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	0.0
Rotatable Bond Count	0
Topological Polar Surface Area	0.0 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.6
Log Po/w (iLOGP)	3.47
Log Po/w (XLOGP3)	6.1
Log Po/w (WLOGP)	5.11
Log Po/w (MLOGP)	5.17
Log Po/w (SILICOS-IT)	5.53
Consensus Log Po/w	5.08
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-3.68 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.35

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