CAS RN: 172611-77-7
FMOC-ASP-ODMAB
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250109 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS172611-77-7
- Purity/Analytical Methods: >99.0%
172611-77-7 / (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[4-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]phenyl]methoxy]-4-oxobutanoic acid
Basic Information
CAS
172611-77-7
Multi CAS
No
Molecular Formula
C39H42N2O8
Molecular Weight
666.800000
Exact Mass
666.294116
SMILES
CC(C)CC(=NC1=CC=C(C=C1)COC(=O)[C@H](CC(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C5=C(CC(CC5=O)(C)C)O
InChI
InChI=1S/C39H42N2O8/c1-23(2)17-31(36-33(42)19-39(3,4)20-34(36)43)40-25-15-13-24(14-16-25)21-48-37(46)32(18-35(44)45)41-38(47)49-22-30-28-11-7-5-9-26(28)27-10-6-8-12-29(27)30/h5-16,23,30,32,42H,17-22H2,1-4H3,(H,41,47)(H,44,45)/t32-/m0/s1
InChIKey
HMGGDHLJBRXJCV-YTTGMZPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
3
Molar refractivity
184.71
TPSA
151.59
LogP / Solubility
WLOGP
7.43
MLOGP
6.6
XLogP3
6.2
Consensus LogP
6.74
Log S (ESOL)
-8.14
Class (ESOL)
Insoluble
Log S (Ali)
-10.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51
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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