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CAS 19328-35-9 Tetrabenazine Related Impurity 3 molecular structure lightbox
CAS RN: 19328-35-9

Tetrabenazine Related Impurity 3

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Batchno.20260405 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS19328-35-9
  • Purity/Analytical Methods: >99.0%
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19328-35-9 / 3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

Standard CAS: 19328-35-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19328-35-9
Multi CAS
No
Molecular Formula
C19H27NO3
Molecular Weight
317.400000
Exact Mass
317.199094
SMILES
CCCCC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
InChI
InChI=1S/C19H27NO3/c1-4-5-6-14-12-20-8-7-13-9-18(22-2)19(23-3)10-15(13)16(20)11-17(14)21/h9-10,14,16H,4-8,11-12H2,1-3H3
InChIKey
CXDIPZOEHIFPBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
90.2
TPSA
38.77

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-2.25

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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