6-Bromo-1-indanone

Cat. No.: PI14548391

Product Details Other Identifiers Computed Properties

CAS	14548-39-1
Purity	97% HPLC
Molecular Formula	C9H7BrO
Molecular Weight	211.06
Molar Refractivity	47.19

Pubchem ID	139778
InChI Key	SEQHEDQNODAFIU-UHFFFAOYSA-N
MDL Number	MFCD02179286

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	0
Topological Polar Surface Area	17.07 Å²
Heavy Atom Count	11
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.22
Log Po/w (iLOGP)	2.05
Log Po/w (XLOGP3)	2.36
Log Po/w (WLOGP)	2.58
Log Po/w (MLOGP)	2.42
Log Po/w (SILICOS-IT)	3.44
Consensus Log Po/w	2.57
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.91 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	1.72

* Our products are for research use only.

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