![CAS 1258595-14-0 Benzo[f][1,7]naphthyridine-8-propanoic acid, 5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258595-14-0.gif)
CAS RN: 1258595-14-0
Benzo[f][1,7]naphthyridine-8-propanoic acid, 5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250526 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1258595-14-0
- Purity/Analytical Methods: >99.0%
1258595-14-0 / 3-[5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid
Basic Information
CAS
1258595-14-0
Multi CAS
No
Molecular Formula
C29H32F2N3O7P
Molecular Weight
603.500000
Exact Mass
603.194594
SMILES
CC1=C(C=CC(=C1)OCCOCCC(F)(F)P(=O)(O)O)CCC2=CC3=C4C=CC(=CC4=NC(=C3N=C2)N)CCC(=O)O
InChI
InChI=1S/C29H32F2N3O7P/c1-18-14-22(41-13-12-40-11-10-29(30,31)42(37,38)39)7-6-21(18)5-2-20-15-24-23-8-3-19(4-9-26(35)36)16-25(23)34-28(32)27(24)33-17-20/h3,6-8,14-17H,2,4-5,9-13H2,1H3,(H2,32,34)(H,35,36)(H2,37,38,39)
InChIKey
SDLWKRZBLTZSEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.34
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
4
Molar refractivity
153.92
TPSA
165.09
LogP / Solubility
WLOGP
5.03
MLOGP
4.48
XLogP3
3.6
Consensus LogP
4.37
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
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)
-2.83
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
4.5
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