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CAS 2023822-40-2 Scillascillone molecular structure lightbox
CAS RN: 2023822-40-2

Scillascillone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251016 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2023822-40-2
  • Purity/Analytical Methods: >99.0%
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2023822-40-2 / Scillascillone

Standard CAS: 2023822-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2023822-40-2
Multi CAS
No
Molecular Formula
C30H44O6
Molecular Weight
500.700000
Exact Mass
500.313789
SMILES
C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CCC(=O)[C@]6(C)CO)C)C)C
InChI
InChI=1S/C30H44O6/c1-17-15-30(23(33)18(2)24(34)35-30)36-29(17)14-13-27(5)20-7-8-21-25(3,19(20)9-12-28(27,29)6)11-10-22(32)26(21,4)16-31/h17-18,21,23,31,33H,7-16H2,1-6H3/t17-,18-,21-,23+,25-,26-,27+,28+,29+,30-/m1/s1
InChIKey
YRNYMVDUKNBNHT-LOBUHZSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.56
TPSA
93.06

LogP / Solubility

WLOGP
4.71
MLOGP
4.18
XLogP3
4
Consensus LogP
4.3
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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