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CAS 220382-27-4 2-FLUORO-I CEP molecular structure lightbox
CAS RN: 220382-27-4

2-FLUORO-I CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS220382-27-4
  • Purity/Analytical Methods: >99.0%
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220382-27-4 / 3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 220382-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220382-27-4
Multi CAS
No
Molecular Formula
C54H67FN7O10PSi
Molecular Weight
1052.200000
Exact Mass
1051.444033
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC1C(OC(C1O[Si](C)(C)C(C)(C)C)N2C=NC3=C2N=C(N=C3OCCC4=CC=C(C=C4)[N+](=O)[O-])F)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C54H67FN7O10PSi/c1-36(2)61(37(3)4)73(69-32-15-31-56)71-47-45(34-68-54(39-16-13-12-14-17-39,40-20-26-43(65-8)27-21-40)41-22-28-44(66-9)29-23-41)70-51(48(47)72-74(10,11)53(5,6)7)60-35-57-46-49(60)58-52(55)59-50(46)67-33-30-38-18-24-42(25-19-38)62(63)64/h12-14,16-29,35-37,45,47-48,51H,15,30,32-34H2,1-11H3
InChIKey
XABRTQBSJSMHIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
33
Fraction Csp3
0.44
Rotatable bonds
24
H-bond acceptors
16
Molar refractivity
281.91
TPSA
187.61

LogP / Solubility

WLOGP
11.47
MLOGP
10.2
XLogP3
11.47
Consensus LogP
11.05
Log S (ESOL)
-12.34
Class (ESOL)
Insoluble
Log S (Ali)
-16.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.9
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)
-0.99

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
8.5

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