[email protected]
CAS 115-53-7 Sinomenine molecular structure lightbox
CAS RN: 115-53-7

Sinomenine

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 20mg / 50mg Confirm by inquiry Shanghai, Shandong, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS115-53-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

115-53-7 / (1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one | SCHEMBL6123660 | CHEMBL1740706

Standard CAS: 115-53-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115-53-7
Multi CAS
Yes
Molecular Formula
C19H23NO4
Molecular Weight
329.400000
Exact Mass
329.162708
SMILES
CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
InChI
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
InChIKey
INYYVPJSBIVGPH-QHRIQVFBSA-N
Synonyms
4-Hydroxy-3,7-dimethoxy-17-methyl-7,8-didehydromorphinan-6-one SCHEMBL6123660 CHEMBL1740706 CHEBI:181098 INYYVPJSBIVGPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.28
TPSA
59

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us