Sonidegib diphosphate

Cat. No.: PI1218778778

Product Details Other Identifiers Computed Properties

CAS	1218778-77-8
Synonyms	rel-N-(6-((2R,6S)-2,6-dimethylmorpholino)pyridin-3-yl)-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide bis(phosphate)
Purity	min. 98%
Molecular Formula	C26H32F3N3O11P2
Molecular Weight	681.49
Molar Refractivity	159.4

Pubchem ID	45138699
InChI Key	RWIVSVMMGFFZIJ-VWDRLOGHSA-N
MDL Number	MFCD16627994

Hydrogen Bond Donor Count	7.0
Hydrogen Bond Acceptor Count	15.0
Rotatable Bond Count	7
Topological Polar Surface Area	238.83 Å²
Heavy Atom Count	45
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.31
Log Po/w (iLOGP)	1.82
Log Po/w (XLOGP3)	1.63
Log Po/w (WLOGP)	4.65
Log Po/w (MLOGP)	0.21
Log Po/w (SILICOS-IT)	4.88
Consensus Log Po/w	2.64
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-9.3 cm/s
Lipinski	3.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	4.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	4.88

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