9-Acetylanthracene

Cat. No.: PI784043

Product Details Other Identifiers Computed Properties

CAS	784-04-3
Purity	98%
Molecular Formula	C16H12O
Molecular Weight	220.27
Molar Refractivity	71.65

Pubchem ID	69911
InChI Key	NXXNVJDXUHMAHU-UHFFFAOYSA-N
MDL Number	MFCD00001259

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	1
Topological Polar Surface Area	17.07 Å²
Heavy Atom Count	17
Aromatic Heavy Atoms Number	14
Fraction Csp3	0.06
Log Po/w (iLOGP)	2.37
Log Po/w (XLOGP3)	4.23
Log Po/w (WLOGP)	4.2
Log Po/w (MLOGP)	3.61
Log Po/w (SILICOS-IT)	4.41
Consensus Log Po/w	3.76
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-4.64 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	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	1.0

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