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CAS 916045-21-1 17S-Naltrexone Methobromide molecular structure lightbox
CAS RN: 916045-21-1

17S-Naltrexone Methobromide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250423 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS916045-21-1
  • Purity/Analytical Methods: >99.0%
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916045-21-1 / (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide

Standard CAS: 916045-21-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
916045-21-1
Multi CAS
Yes
Molecular Formula
BC21H26O4Rn
Molecular Weight
436.300000
Exact Mass
435.104520
InChI
InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22+;/m1./s1
InChIKey
IFGIYSGOEZJNBE-LHJYHSJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.14
TPSA
66.76

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.14
XLogP3
-1.33
Consensus LogP
-1.27
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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