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CAS 82-08-6 ROTTLERIN molecular structure lightbox
CAS RN: 82-08-6

ROTTLERIN

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 100mg In stock Shanghai Inquiry
Batchno.20260512 10mg In stock Shanghai Inquiry
Batchno.20251208 1mg In stock Shanghai Inquiry
Batchno.20250627 25mg In stock Shanghai Inquiry
Batchno.20250330 50mg In stock Shanghai Inquiry
Batchno.20250318 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS82-08-6
  • Purity/Analytical Methods: >99.0%
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82-08-6 / 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one

Standard CAS: 82-08-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82-08-6
Multi CAS
Yes
Molecular Formula
C30H28O8
Molecular Weight
516.500000
Exact Mass
516.178418
InChI
InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
InChIKey
DEZFNHCVIZBHBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
142.3
TPSA
144.52

LogP / Solubility

WLOGP
5.4
MLOGP
4.79
XLogP3
5.9
Consensus LogP
5.36
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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