(3aR,4R,6S,6aS)-Methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylate

Name: (3aR,4R,6S,6aS)-Methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]isoxazole-6-carboxylate
SKU: PI229613938
Rating: 5 (1 reviews)

Cat. No.: PI229613938

Product Details Other Identifiers Computed Properties

CAS	229613-93-8
Purity	95%
Molecular Formula	C18H30N2O5
Molecular Weight	354.44
Molar Refractivity	98.31

Pubchem ID	10522092
InChI Key	WYUYCGDXMIJIAZ-KYEXWDHISA-N
MDL Number	MFCD18206350

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	9
Topological Polar Surface Area	86.22 Å²
Heavy Atom Count	25
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.83
Log Po/w (iLOGP)	3.32
Log Po/w (XLOGP3)	2.74
Log Po/w (WLOGP)	2.5
Log Po/w (MLOGP)	1.94
Log Po/w (SILICOS-IT)	2.56
Consensus Log Po/w	2.61
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.52 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	2.0
Synthetic Accessibility	5.01

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