TP808

Cat. No.: PI852821068

Product Details Other Identifiers Computed Properties

CAS	852821-06-8
Synonyms	(4AS,8aS,9S)-3-(benzyloxy)-4a-((tert-butyldimethylsilyl)oxy)-9-(dimethylamino)-8a,9-dihydronaphtho[2,3-d]isoxazole-4,5(4aH,8H)-dione
Purity	97%
Molecular Formula	C26H34N2O5Si
Molecular Weight	482.64
Molar Refractivity	132.52

Pubchem ID	11363682
InChI Key	SLXLVVLJLQJWFG-JCWFFFCVSA-N
MDL Number	MFCD28023585

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	7
Topological Polar Surface Area	81.87 Å²
Heavy Atom Count	34
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.5
Log Po/w (iLOGP)	4.3
Log Po/w (XLOGP3)	4.98
Log Po/w (WLOGP)	4.48
Log Po/w (MLOGP)	1.86
Log Po/w (SILICOS-IT)	2.61
Consensus Log Po/w	3.65
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-5.71 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	2.0 alert
Leadlikeness	2.0
Synthetic Accessibility	5.75

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