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CAS 854601-70-0 Naloxegol molecular structure lightbox
CAS RN: 854601-70-0

Naloxegol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250105 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS854601-70-0
  • Purity/Analytical Methods: >99.0%
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854601-70-0 / (4R,4aS,7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Standard CAS: 854601-70-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854601-70-0
Multi CAS
Yes
Molecular Formula
C34H53NO11
Molecular Weight
651.800000
Exact Mass
651.361862
InChI
InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1
InChIKey
XNKCCCKFOQNXKV-ZRSCBOBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
24
H-bond acceptors
12
H-bond donors
2
Molar refractivity
168.79
TPSA
126.77

LogP / Solubility

WLOGP
1.86
MLOGP
1.69
XLogP3
-1
Consensus LogP
0.85
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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