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CAS 151132-95-5 NEBULARINE CEP molecular structure lightbox
CAS RN: 151132-95-5

NEBULARINE CEP

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Batchno.20250305 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS151132-95-5
  • Purity/Analytical Methods: >99.0%
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151132-95-5 / 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-purin-9-yloxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 151132-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151132-95-5
Multi CAS
No
Molecular Formula
C46H61N6O7PSi
Molecular Weight
869.100000
Exact Mass
868.410862
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=NC3=CN=CN=C32)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C46H61N6O7PSi/c1-32(2)52(33(3)4)60(56-27-15-26-47)58-41-40(57-44(42(41)59-61(10,11)45(5,6)7)51-31-50-39-28-48-30-49-43(39)51)29-55-46(34-16-13-12-14-17-34,35-18-22-37(53-8)23-19-35)36-20-24-38(54-9)25-21-36/h12-14,16-25,28,30-33,40-42,44H,15,27,29H2,1-11H3/t40-,41-,42-,44-,60?/m1/s1
InChIKey
PPQDUERYNRWJQB-DFDZFBLHSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
27
Fraction Csp3
0.48
Rotatable bonds
19
H-bond acceptors
13
Molar refractivity
239.65
TPSA
135.24

LogP / Solubility

WLOGP
9.8
MLOGP
8.71
XLogP3
9.8
Consensus LogP
9.44
Log S (ESOL)
-10.48
Class (ESOL)
Insoluble
Log S (Ali)
-13.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.72
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)
-1.06

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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