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CAS 109351-36-2 sinococuline molecular structure lightbox
CAS RN: 109351-36-2

sinococuline

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Batchno.20250530 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS109351-36-2
  • Purity/Analytical Methods: >99.0%
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109351-36-2 / (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol

Sinococuline | (6beta,7beta,9alpha,13alpha)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol | J5624PB437

Standard CAS: 109351-36-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109351-36-2
Multi CAS
Yes
Molecular Formula
C18H23NO5
Molecular Weight
333.400000
Exact Mass
333.157623
SMILES
COC1=C(C2=C(C[C@H]3C4=C([C@H]([C@H](C[C@]42CCN3)O)O)OC)C=C1)O
InChI
InChI=1S/C18H23NO5/c1-23-12-4-3-9-7-10-14-17(24-2)15(21)11(20)8-18(14,5-6-19-10)13(9)16(12)22/h3-4,10-11,15,19-22H,5-8H2,1-2H3/t10-,11-,15-,18-/m0/s1
InChIKey
MFKPWBJXKCSPGK-KNORBDTNSA-N
Synonyms
Sinococuline (6beta,7beta,9alpha,13alpha)-8,14-Didehydro-3,8-dimethoxymorphinan-4,6,7-triol J5624PB437 DTXSID00911127 (1S,9S,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,12,13-triol

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
87.11
TPSA
91.18

LogP / Solubility

WLOGP
0.58
MLOGP
0.53
XLogP3
-0.1
Consensus LogP
0.34
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7

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