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CAS 1337973-08-6 Dysolenticin J molecular structure lightbox
CAS RN: 1337973-08-6

Dysolenticin J

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1337973-08-6
  • Purity/Analytical Methods: >99.0%
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1337973-08-6 / 3-[(3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione

Standard CAS: 1337973-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337973-08-6
Multi CAS
No
Molecular Formula
C26H37NO3
Molecular Weight
411.600000
Exact Mass
411.277344
SMILES
C[C@]12CC[C@H](C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C)O
InChI
InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1
InChIKey
HBDJSKMXFZVHGN-NWGDQWASSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
116.21
TPSA
66.4

LogP / Solubility

WLOGP
4.54
MLOGP
4.02
XLogP3
4.8
Consensus LogP
4.45
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.01

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
7

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