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CAS 82964-04-3 TOLRESTAT molecular structure lightbox
CAS RN: 82964-04-3

TOLRESTAT

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250301 5mg / 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS82964-04-3
  • Purity/Analytical Methods: >99.0%
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82964-04-3 / 2-[[6-methoxy-5-(trifluoromethyl)naphthalene-1-carbothioyl]-methylamino]acetic acid

Standard CAS: 82964-04-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82964-04-3
Multi CAS
Yes
Molecular Formula
C16F3H14NO3S
Molecular Weight
357.300000
Exact Mass
357.064649
InChI
InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey
LUBHDINQXIHVLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.47
TPSA
49.77

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.7
Consensus LogP
3.47
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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