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CAS 155294-62-5 NB 598 Maleate molecular structure lightbox
CAS RN: 155294-62-5

NB 598 Maleate

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Batchno.20250309 2mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS155294-62-5
  • Purity/Analytical Methods: >99.0%
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155294-62-5 / (Z)-but-2-enedioic acid;(E)-N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

Standard CAS: 155294-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155294-62-5
Multi CAS
No
Molecular Formula
C31H35NO5S2
Molecular Weight
565.700000
Exact Mass
565.195666
SMILES
CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C27H31NOS2.C4H4O4/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23;5-3(6)1-2-4(7)8/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b8-6+;2-1-
InChIKey
QGUWPAYJKVJWEK-JVTXGDFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
2
Molar refractivity
160.14
TPSA
87.07

LogP / Solubility

WLOGP
7.2
MLOGP
6.38
XLogP3
7.2
Consensus LogP
6.93
Log S (ESOL)
-7.46
Class (ESOL)
Insoluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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