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CAS 99672-64-7 Tetrabenazine Related Impurity 1 molecular structure lightbox
CAS RN: 99672-64-7

Tetrabenazine Related Impurity 1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260628 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS99672-64-7
  • Purity/Analytical Methods: >99.0%
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99672-64-7 / 9,10-dimethoxy-1-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

Standard CAS: 99672-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99672-64-7
Multi CAS
No
Molecular Formula
C19H27NO3
Molecular Weight
317.400000
Exact Mass
317.199094
InChI
InChI=1S/C19H27NO3/c1-12(2)9-15-16(21)6-8-20-7-5-13-10-17(22-3)18(23-4)11-14(13)19(15)20/h10-12,15,19H,5-9H2,1-4H3
InChIKey
QHKOTJDXBVOEMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
90.13
TPSA
38.77

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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