(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine 2,2,2-trifluoroacetate

Cat. No.: PI179324879

Product Details Other Identifiers Computed Properties

CAS	179324-87-9
Purity	97%
Molecular Formula	C17H29BF3NO4
Molecular Weight	379.22
Molar Refractivity	93.03

Pubchem ID	44244713
InChI Key	SRFQKJZNJYTMNI-CDVUYJLHSA-N
MDL Number	MFCD10566030

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	8.0
Rotatable Bond Count	4
Topological Polar Surface Area	81.78 Å²
Heavy Atom Count	26
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.94
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	1.73
Log Po/w (WLOGP)	4.52
Log Po/w (MLOGP)	1.84
Log Po/w (SILICOS-IT)	1.32
Consensus Log Po/w	1.88
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.38 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	5.14

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