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CAS 27076-46-6 Alpertine molecular structure lightbox
CAS RN: 27076-46-6

Alpertine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS27076-46-6
  • Purity/Analytical Methods: >99.0%
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27076-46-6 / ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylate

Standard CAS: 27076-46-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27076-46-6
Multi CAS
No
Molecular Formula
C25H31N3O4
Molecular Weight
437.500000
Exact Mass
437.231456
SMILES
CCOC(=O)C1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3
InChIKey
RXAVJRAUFOPBOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
126.16
TPSA
67.03

LogP / Solubility

WLOGP
3.73
MLOGP
3.31
XLogP3
4.4
Consensus LogP
3.81
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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