CAS RN: 191089-59-5
K-7174
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS191089-59-5
- Purity/Analytical Methods: >99.0%
191089-59-5 / 1,4-bis[(E)-5-(3,4,5-trimethoxyphenyl)pent-4-enyl]-1,4-diazepane
Basic Information
CAS
191089-59-5
Multi CAS
No
Molecular Formula
C33H48N2O6
Molecular Weight
568.700000
Exact Mass
568.351237
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/CCCN2CCN(CCC2)CCC/C=C/C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
InChIKey
JXXCDAKRSXICGM-AOEKMSOUSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
16
H-bond acceptors
8
Molar refractivity
166.23
TPSA
61.86
LogP / Solubility
WLOGP
6.03
MLOGP
5.35
XLogP3
6.2
Consensus LogP
5.86
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91
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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K-7174, 1,4-Bis[5-(3,4,5-triMethoxyphenyl)-4(E)-pentenyl]hexahydro-1H-1,4-diazepine
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![CAS 191089-60-8 K-7174, 1,4-Bis[5-(3,4,5-triMethoxyphenyl)-4(E)-pentenyl]hexahydro-1H-1,4-diazepine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/191089-60-8.gif)
