(1S,2R)-1-((2R,3R,4S)-3-Acetamido-4,6-diacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate

Name: (1S,2R)-1-((2R,3R,4S)-3-Acetamido-4,6-diacetoxy-6-(methoxycarbonyl)tetrahydro-2H-pyran-2-yl)propane-1,2,3-triyl triacetate
SKU: PI73208829
Rating: 5 (1 reviews)

Cat. No.: PI73208829

Product Details Other Identifiers Computed Properties

CAS	73208-82-9
Purity	98%
Molecular Formula	C22H31NO14
Molecular Weight	533.48
Molar Refractivity	117.59

Pubchem ID	10864413
InChI Key	MFDZYSKLMAXHOV-HCIXTTLNSA-N
MDL Number	MFCD30342209

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	14.0
Rotatable Bond Count	17
Topological Polar Surface Area	196.13 Å²
Heavy Atom Count	37
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.68
Log Po/w (iLOGP)	3.35
Log Po/w (XLOGP3)	0.25
Log Po/w (WLOGP)	-0.93
Log Po/w (MLOGP)	-1.15
Log Po/w (SILICOS-IT)	0.56
Consensus Log Po/w	0.41
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-9.38 cm/s
Lipinski	2.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	3.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	2.0
Synthetic Accessibility	5.55

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