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CAS 220382-28-5 O4-CHLOROPHENYL-U CEP molecular structure lightbox
CAS RN: 220382-28-5

O4-CHLOROPHENYL-U CEP

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS220382-28-5
  • Purity/Analytical Methods: >99.0%
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220382-28-5 / 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-(4-chlorophenoxy)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 220382-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220382-28-5
Multi CAS
No
Molecular Formula
C51H64ClN4O9PSi
Molecular Weight
971.600000
Exact Mass
970.386871
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)N2C=CC(=NC2=O)OC3=CC=C(C=C3)Cl)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C51H64ClN4O9PSi/c1-35(2)56(36(3)4)66(61-33-15-31-53)64-46-44(34-60-51(37-16-13-12-14-17-37,38-18-24-41(58-8)25-19-38)39-20-26-42(59-9)27-21-39)63-48(47(46)65-67(10,11)50(5,6)7)55-32-30-45(54-49(55)57)62-43-28-22-40(52)23-29-43/h12-14,16-30,32,35-36,44,46-48H,15,33-34H2,1-11H3/t44-,46-,47-,48-,66?/m1/s1
InChIKey
DHFZITNABJEUHO-CFFQSJKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
30
Fraction Csp3
0.43
Rotatable bonds
21
H-bond acceptors
13
Molar refractivity
264.35
TPSA
135.76

LogP / Solubility

WLOGP
11.66
MLOGP
10.36
XLogP3
11.66
Consensus LogP
11.23
Log S (ESOL)
-12.16
Class (ESOL)
Insoluble
Log S (Ali)
-15.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.18
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)
-0.37

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

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