Spectinomycin dihydrochloride pentahydrate

Cat. No.: PI22189328

Product Details Computed Properties

CAS	22189-32-8
Synonyms	(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-Trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-benzo[b]pyrano[2,3-e][1,4]dioxin-4-one dihydrochloride pentahydrate
Purity	95%
Molecular Formula	C14H36Cl2N2O12
Molecular Weight	495.35
Molar Refractivity	104.82

Hydrogen Bond Donor Count	10.0
Hydrogen Bond Acceptor Count	14.0
Rotatable Bond Count	2
Topological Polar Surface Area	175.66 Å²
Heavy Atom Count	30
Aromatic Heavy Atoms Number	0
Fraction Csp3	0.93
Log Po/w (iLOGP)	0.0
Log Po/w (XLOGP3)	-3.85
Log Po/w (WLOGP)	-1.64
Log Po/w (MLOGP)	-5.72
Log Po/w (SILICOS-IT)	-2.27
Consensus Log Po/w	-2.7
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-12.06 cm/s
Lipinski	2.0
Ghose	None
Veber	1.0
Egan	1.0
Muegge	4.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	5.89

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