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CAS 2080306-20-1 TP-064 molecular structure lightbox
CAS RN: 2080306-20-1

TP-064

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Batchno.20250124 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2080306-20-1
  • Purity/Analytical Methods: >99.0%
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2080306-20-1 / N-methyl-N-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]-3-phenoxybenzamide

Standard CAS: 2080306-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2080306-20-1
Multi CAS
No
Molecular Formula
C28H34N4O2
Molecular Weight
458.600000
Exact Mass
458.268176
SMILES
CNCCN1CCC(CC1)C2=NC=CC(=C2)CN(C)C(=O)C3=CC(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C28H34N4O2/c1-29-15-18-32-16-12-23(13-17-32)27-19-22(11-14-30-27)21-31(2)28(33)24-7-6-10-26(20-24)34-25-8-4-3-5-9-25/h3-11,14,19-20,23,29H,12-13,15-18,21H2,1-2H3
InChIKey
VUIITYLFSAXKIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
135.33
TPSA
57.7

LogP / Solubility

WLOGP
4.54
MLOGP
4.03
XLogP3
3.5
Consensus LogP
4.02
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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