![CAS 205654-37-1 Urea, N’-[[2-[2-[(4-chlorophenyl)thio]ethoxy]-3-methoxy-5-[(2S,5S)-tetrahydro-5-(3,4,5-trimethoxyphenyl)-2-furanyl]phenyl]methyl]-N-hydroxy-N-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/205654-37-1.gif)
CAS RN: 205654-37-1
Urea, N’-[[2-[2-[(4-chlorophenyl)thio]ethoxy]-3-methoxy-5-[(2S,5S)-tetrahydro-5-(3,4,5-trimethoxyphenyl)-2-furanyl]phenyl]methyl]-N-hydroxy-N-methyl-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251011 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS205654-37-1
- Purity/Analytical Methods: >99.0%
205654-37-1 / 3-[[2-[2-(4-chlorophenyl)sulfanylethoxy]-3-methoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]methyl]-1-hydroxy-1-methylurea
Basic Information
CAS
205654-37-1
Multi CAS
No
Molecular Formula
C31H37ClN2O8S
Molecular Weight
633.200000
Exact Mass
632.195915
SMILES
CN(C(=O)NCC1=C(C(=CC(=C1)[C@@H]2CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)OC)OCCSC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C31H37ClN2O8S/c1-34(36)31(35)33-18-21-14-19(15-26(37-2)29(21)41-12-13-43-23-8-6-22(32)7-9-23)24-10-11-25(42-24)20-16-27(38-3)30(40-5)28(17-20)39-4/h6-9,14-17,24-25,36H,10-13,18H2,1-5H3,(H,33,35)/t24-,25-/m0/s1
InChIKey
LZVBMKDVEPGGFK-DQEYMECFSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
2
Molar refractivity
164.35
TPSA
107.95
LogP / Solubility
WLOGP
6.67
MLOGP
5.92
XLogP3
4.9
Consensus LogP
5.83
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-9.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.87
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)
-1.85
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
5.5
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