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CAS 1027638-96-5 N-Methyl 7,8-didehydronaltrexone Bromide molecular structure lightbox
CAS RN: 1027638-96-5

N-Methyl 7,8-didehydronaltrexone Bromide

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Batchno.20250426 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1027638-96-5
  • Purity/Analytical Methods: >99.0%
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1027638-96-5 / (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide

N-Methyl 7,8-didehydronaltrexone Bromide (Mixture of Diastereomers, >90%)

Standard CAS: 1027638-96-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1027638-96-5
Multi CAS
Yes
Molecular Formula
C21H24BrNO4
Molecular Weight
434.300000
Exact Mass
433.088870
SMILES
C[N+]1(CC[C@]23[C@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6.[Br-]
InChI
InChI=1S/C21H23NO4.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;/h4-7,12,16,19,25H,2-3,8-11H2,1H3;1H/t16-,19-,20+,21-,22?;/m1./s1
InChIKey
PHHHFCWRROMSHI-OKNVNIRESA-N
Synonyms
N-Methyl 7,8-didehydronaltrexone Bromide (Mixture of Diastereomers, >90%)

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.05
TPSA
66.76

LogP / Solubility

WLOGP
-1.55
MLOGP
-1.34
XLogP3
-1.55
Consensus LogP
-1.48
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.44
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)
-6.47

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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