CAS RN: 1988771-96-5
(9H-Fluoren-9-yl)methyl (2-(2-(3-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-hydroxypropoxy)ethoxy)ethyl)carbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260416 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH900692
1988771-96-5 / 9H-fluoren-9-ylmethyl N-[2-[2-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)-3-hydroxypropoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
1988771-96-5
Multi CAS
No
Molecular Formula
C30H35NO7
Molecular Weight
521.600000
Exact Mass
521.241352
SMILES
CC1(CC(=O)C(=C(CCOCCOCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)O)C(=O)C1)C
InChI
InChI=1S/C30H35NO7/c1-30(2)17-26(33)28(27(34)18-30)25(32)11-13-36-15-16-37-14-12-31-29(35)38-19-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-10,24,32H,11-19H2,1-2H3,(H,31,35)
InChIKey
KSGLFBCFELHOPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
142.01
TPSA
111.16
LogP / Solubility
WLOGP
4.72
MLOGP
4.19
XLogP3
4.1
Consensus LogP
4.34
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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