Relebactam

Cat. No.: PI1174018995

Product Details Other Identifiers Computed Properties

CAS	1174018-99-5
Synonyms	(1R,2S,5R)-7-Oxo-2-(piperidin-4-ylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl hydrogen sulfate
Purity	98%
Molecular Formula	C12H20N4O6S
Molecular Weight	348.38
Molar Refractivity	89.01

Pubchem ID	44129647
InChI Key	SMOBCLHAZXOKDQ-ZJUUUORDSA-N
MDL Number	MFCD28502833

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	5
Topological Polar Surface Area	136.66 Å²
Heavy Atom Count	23
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.83
Log Po/w (iLOGP)	0.73
Log Po/w (XLOGP3)	-3.59
Log Po/w (WLOGP)	-1.2
Log Po/w (MLOGP)	-0.39
Log Po/w (SILICOS-IT)	-3.06
Consensus Log Po/w	-1.5
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-10.97 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	4.96

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