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CAS 125-15-5 vomicine molecular structure lightbox
CAS RN: 125-15-5

vomicine

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250918 10mg In stock Shanghai Inquiry
Batchno.20260128 25mg In stock Shanghai Inquiry
Batchno.20250424 50mg Out of stock Inquiry
  • Product code: starshine_CAS125-15-5
  • Purity/Analytical Methods: >99.0%
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125-15-5 / (1S,10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione

Standard CAS: 125-15-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125-15-5
Multi CAS
No
Molecular Formula
C22H24N2O4
Molecular Weight
380.400000
Exact Mass
380.173607
SMILES
CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1
InChI
InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1
InChIKey
ZMTYENXGROJCEA-LNKPQSDASA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.22
TPSA
70.08

LogP / Solubility

WLOGP
1.61
MLOGP
1.44
XLogP3
-0.1
Consensus LogP
0.98
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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