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CAS 15401-60-2 AIDS031406 molecular structure lightbox
CAS RN: 15401-60-2

AIDS031406

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250715 10mg In stock Shanghai Inquiry
Batchno.20250421 25mg In stock Shanghai Inquiry
Batchno.20250516 50mg Out of stock Inquiry
Batchno.20250407 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250512 5mg / 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS15401-60-2
  • Purity/Analytical Methods: >99.0%
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15401-60-2 / methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Standard CAS: 15401-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15401-60-2
Multi CAS
No
Molecular Formula
C27H35NO12
Molecular Weight
565.600000
Exact Mass
565.215926
SMILES
CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)O)O
InChI
InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1
InChIKey
QISXROCIXKXUPS-OWVLCBNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
6
Molar refractivity
135.22
TPSA
195.68

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.32
XLogP3
-0.3
Consensus LogP
-0.35
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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