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CAS 171598-74-6 trans (2,3)-Dihydro Tetrabenazine molecular structure lightbox
CAS RN: 171598-74-6

trans (2,3)-Dihydro Tetrabenazine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250721 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS171598-74-6
  • Purity/Analytical Methods: >99.0%
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171598-74-6 / (2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

Standard CAS: 171598-74-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
171598-74-6
Multi CAS
No
Molecular Formula
C19H29NO3
Molecular Weight
319.400000
Exact Mass
319.214744
SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC
InChI
InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
InChIKey
WEQLWGNDNRARGE-DJIMGWMZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.13
TPSA
41.93

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
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)
-2.52

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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