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CAS 156783-23-2 2-THIO-DT CEP molecular structure lightbox
CAS RN: 156783-23-2

2-THIO-DT CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260122 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS156783-23-2
  • Purity/Analytical Methods: >99.0%
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156783-23-2 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-3-(4-methylbenzoyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 156783-23-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156783-23-2
Multi CAS
No
Molecular Formula
C48H55N4O8PS
Molecular Weight
879.000000
Exact Mass
878.347823
SMILES
CC1=CC=C(C=C1)C(=O)N2C(=O)C(=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N)C
InChI
InChI=1S/C48H55N4O8PS/c1-32(2)52(33(3)4)61(58-28-12-27-49)60-42-29-44(50-30-35(6)45(53)51(47(50)62)46(54)36-17-15-34(5)16-18-36)59-43(42)31-57-48(37-13-10-9-11-14-37,38-19-23-40(55-7)24-20-38)39-21-25-41(56-8)26-22-39/h9-11,13-26,30,32-33,42-44H,12,28-29,31H2,1-8H3/t42-,43+,44+,61?/m0/s1
InChIKey
IZHQACYXIDPRHJ-WSGJIAQISA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
30
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
13
Molar refractivity
242.05
TPSA
126.41

LogP / Solubility

WLOGP
9.66
MLOGP
8.58
XLogP3
8.2
Consensus LogP
8.81
Log S (ESOL)
-10.55
Class (ESOL)
Insoluble
Log S (Ali)
-13.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.55
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)
-1.22

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
7.5

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