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CAS 178925-43-4 5-BROMO-DC CEP molecular structure lightbox
CAS RN: 178925-43-4

5-BROMO-DC CEP

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Batchno.20250808 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS178925-43-4
  • Purity/Analytical Methods: >99.0%
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178925-43-4 / N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5-bromo-2-oxopyrimidin-4-yl]benzamide

Standard CAS: 178925-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178925-43-4
Multi CAS
No
Molecular Formula
C46H51BrN5O8P
Molecular Weight
912.800000
Exact Mass
911.265860
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=NC5=O)NC(=O)C6=CC=CC=C6)Br
InChI
InChI=1S/C46H51BrN5O8P/c1-31(2)52(32(3)4)61(58-27-13-26-48)60-40-28-42(51-29-39(47)43(50-45(51)54)49-44(53)33-14-9-7-10-15-33)59-41(40)30-57-46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-25,29,31-32,40-42H,13,27-28,30H2,1-6H3,(H,49,50,53,54)/t40-,41+,42+,61?/m0/s1
InChIKey
MEFJNSFIFSEDNU-RYHMCHCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
30
Fraction Csp3
0.35
Rotatable bonds
19
H-bond acceptors
12
H-bond donors
1
Molar refractivity
237.47
TPSA
146.4

LogP / Solubility

WLOGP
9.23
MLOGP
8.21
XLogP3
7.7
Consensus LogP
8.38
Log S (ESOL)
-10.43
Class (ESOL)
Insoluble
Log S (Ali)
-13.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.54
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)
-1.73

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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