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CAS 642462-81-5 N2-ETHYL-DG CEP molecular structure lightbox
CAS RN: 642462-81-5

N2-ETHYL-DG CEP

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260113 100μg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS642462-81-5
  • Purity/Analytical Methods: >99.0%
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642462-81-5 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 642462-81-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
642462-81-5
Multi CAS
Yes
Molecular Formula
C42H52N7O7P
Molecular Weight
797.900000
Exact Mass
797.366584
InChI
InChI=1S/C42H52N7O7P/c1-8-44-41-46-39-38(40(50)47-41)45-27-48(39)37-25-35(56-57(54-24-12-23-43)49(28(2)3)29(4)5)36(55-37)26-53-42(30-13-10-9-11-14-30,31-15-19-33(51-6)20-16-31)32-17-21-34(52-7)22-18-32/h9-11,13-22,27-29,35-37H,8,12,24-26H2,1-7H3,(H2,44,46,47,50)/t35-,36+,37+,57?/m0/s1
InChIKey
DYYFUQAJFTZKDA-VTMKYEHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
27
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
13
H-bond donors
2
Molar refractivity
219.19
TPSA
158.01

LogP / Solubility

WLOGP
7.53
MLOGP
6.69
XLogP3
5.6
Consensus LogP
6.61
Log S (ESOL)
-8.62
Class (ESOL)
Insoluble
Log S (Ali)
-11.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.37
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)
-2.24

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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