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CAS 5220-98-4 (+)-9-O-DESMETHYL-ALPHA-DIHYDROTETRABENAZINE molecular structure lightbox
CAS RN: 5220-98-4

(+)-9-O-DESMETHYL-ALPHA-DIHYDROTETRABENAZINE

  • Product code: SSC-159298
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5220-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

5220-98-4 / 10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol

Standard CAS: 5220-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5220-98-4
Multi CAS
Yes
Molecular Formula
C18H27NO3
Molecular Weight
305.400000
Exact Mass
305.199094
InChI
InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-17(21)18(22-3)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/t13-,15-,16-/m1/s1
InChIKey
NNGHNWCGIHBKHE-FVQBIDKESA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.25
TPSA
52.93

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.9
Consensus LogP
2.68
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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