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CAS 135309-02-3 8,8”-Bibaicalein molecular structure lightbox
CAS RN: 135309-02-3

8,8”-Bibaicalein

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS135309-02-3
  • Purity/Analytical Methods: >99.0%
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135309-02-3 / 5,6,7-trihydroxy-2-phenyl-8-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)chromen-4-one

Standard CAS: 135309-02-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135309-02-3
Multi CAS
No
Molecular Formula
C30H18O10
Molecular Weight
538.500000
Exact Mass
538.089997
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4=C5C(=C(C(=C4O)O)O)C(=O)C=C(O5)C6=CC=CC=C6)O)O)O
InChI
InChI=1S/C30H18O10/c31-15-11-17(13-7-3-1-4-8-13)39-29-19(15)23(33)27(37)25(35)21(29)22-26(36)28(38)24(34)20-16(32)12-18(40-30(20)22)14-9-5-2-6-10-14/h1-12,33-38H
InChIKey
NRYPLIKKTVVLMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
32
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
144.82
TPSA
181.8

LogP / Solubility

WLOGP
5.13
MLOGP
4.56
XLogP3
5
Consensus LogP
4.9
Log S (ESOL)
-6.81
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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