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CAS 420089-51-6 TP2 molecular structure lightbox
CAS RN: 420089-51-6

TP2

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Batchno.20250405 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS420089-51-6
  • Purity/Analytical Methods: >99.0%
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420089-51-6 / methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Standard CAS: 420089-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
420089-51-6
Multi CAS
No
Molecular Formula
C18F5H14NO3S
Molecular Weight
419.400000
Exact Mass
419.061455
InChI
InChI=1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)
InChIKey
AVRWEULSKHQETA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
91.1
TPSA
55.4

LogP / Solubility

WLOGP
4.75
MLOGP
4.21
XLogP3
5.4
Consensus LogP
4.79
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9

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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