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CAS 182234-25-9 Spirotryprostatin A molecular structure lightbox
CAS RN: 182234-25-9

Spirotryprostatin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS182234-25-9
  • Purity/Analytical Methods: >99.0%
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182234-25-9 / (3S,5S,6S,9S)-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione

Standard CAS: 182234-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182234-25-9
Multi CAS
No
Molecular Formula
C22H25N3O4
Molecular Weight
395.500000
Exact Mass
395.184506
SMILES
CC(=C[C@H]1[C@]2(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
InChI
InChI=1S/C22H25N3O4/c1-12(2)9-18-22(14-7-6-13(29-3)10-15(14)23-21(22)28)11-17-19(26)24-8-4-5-16(24)20(27)25(17)18/h6-7,9-10,16-18H,4-5,8,11H2,1-3H3,(H,23,28)/t16-,17-,18-,22-/m0/s1
InChIKey
MQJKGSIAJNXSCM-ORGXJRBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.51
TPSA
78.95

LogP / Solubility

WLOGP
1.83
MLOGP
1.63
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
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)
-3.84

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
6.5

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