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CAS 1667718-89-9 Prerubialatin molecular structure lightbox
CAS RN: 1667718-89-9

Prerubialatin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250928 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1667718-89-9
  • Purity/Analytical Methods: >99.0%
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1667718-89-9 / methyl 12'-hydroxy-5,5-dimethyl-3',10',19'-trioxospiro[furan-2,20'-pentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene]-1'-carboxylate

Standard CAS: 1667718-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1667718-89-9
Multi CAS
No
Molecular Formula
C27H20O7
Molecular Weight
456.400000
Exact Mass
456.120903
SMILES
CC1(C=CC2(O1)C3(C4=CC=CC=C4C(=O)C2(C5=C3C(=O)C6=CC=CC=C6C5=O)C(=O)OC)O)C
InChI
InChI=1S/C27H20O7/c1-24(2)12-13-25(34-24)26(23(31)33-3)18-19(21(29)15-9-5-4-8-14(15)20(18)28)27(25,32)17-11-7-6-10-16(17)22(26)30/h4-13,32H,1-3H3
InChIKey
UIYJKPDDHXDUIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
1
Molar refractivity
118.28
TPSA
106.97

LogP / Solubility

WLOGP
2.72
MLOGP
2.43
XLogP3
1.8
Consensus LogP
2.32
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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