4,4'-Diacetylbiphenyl

Cat. No.: PI787699

Product Details Other Identifiers Computed Properties

CAS	787-69-9
Purity	98%
Molecular Formula	C16H14O2
Linear Formula	CH3COC6H4C6H4COCH3
Molecular Weight	238.28
Molar Refractivity	72.27

Pubchem ID	301558
InChI Key	YSTSBXDVNKYPTR-UHFFFAOYSA-N
MDL Number	MFCD00017248

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	3
Topological Polar Surface Area	34.14 Å²
Heavy Atom Count	18
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.12
Log Po/w (iLOGP)	2.33
Log Po/w (XLOGP3)	2.07
Log Po/w (WLOGP)	3.76
Log Po/w (MLOGP)	2.76
Log Po/w (SILICOS-IT)	4.29
Consensus Log Po/w	3.04
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.28 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.48

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