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CAS 853955-92-7 AMINO-MODIFIER-C 6-DC CEP molecular structure lightbox
CAS RN: 853955-92-7

AMINO-MODIFIER-C 6-DC CEP

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251122 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS853955-92-7
  • Purity/Analytical Methods: >99.0%
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853955-92-7 / (E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-2-oxopyrimidin-5-yl]-N-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]prop-2-enamide

Standard CAS: 853955-92-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
853955-92-7
Multi CAS
Yes
Molecular Formula
C53F3H68N8O9P
Molecular Weight
1049.100000
Exact Mass
1048.479897
InChI
InChI=1S/C53H68F3N8O9P/c1-37(2)64(38(3)4)74(71-32-16-29-57)73-45-33-48(63-34-39(49(61-51(63)67)60-36-62(5)6)19-28-47(65)58-30-14-9-10-15-31-59-50(66)53(54,55)56)72-46(45)35-70-52(40-17-12-11-13-18-40,41-20-24-43(68-7)25-21-41)42-22-26-44(69-8)27-23-42/h11-13,17-28,34,36-38,45-46,48H,9-10,14-16,30-33,35H2,1-8H3,(H,58,65)(H,59,66)/b28-19+,60-36?/t45-,46+,48+,74?/m0/s1
InChIKey
BOZPQLMADZRBAJ-FIQUUGQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
24
Fraction Csp3
0.47
Rotatable bonds
28
H-bond acceptors
14
H-bond donors
2
Molar refractivity
276.79
TPSA
191.1

LogP / Solubility

WLOGP
8.81
MLOGP
7.85
XLogP3
7.2
Consensus LogP
7.95
Log S (ESOL)
-10.29
Class (ESOL)
Insoluble
Log S (Ali)
-14.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.15
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)
-2.87

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

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