2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Cat. No.: PI72824045

Product Details Other Identifiers Computed Properties

CAS	72824-04-5
Purity	97% (stabilized with Phenothiazine)
Molecular Formula	C9H17BO2
Molecular Weight	168.04
Molar Refractivity	51.85

Pubchem ID	2763171
InChI Key	YMHIEPNFCBNQQU-UHFFFAOYSA-N
MDL Number	MFCD00013347

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	2
Topological Polar Surface Area	18.46 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.78
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	2.35
Log Po/w (WLOGP)	2.26
Log Po/w (MLOGP)	1.07
Log Po/w (SILICOS-IT)	1.27
Consensus Log Po/w	1.39
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.66 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.86

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