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CAS 93413-00-4 (+)-3-[1-[Bis(4-hydroxyphenyl)methyl]-2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-5,7-dihydroxy-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 93413-00-4

(+)-3-[1-[Bis(4-hydroxyphenyl)methyl]-2-oxo-2-(2,4,6-trihydroxyphenyl)ethyl]-5,7-dihydroxy-4H-1-benzopyran-4-one

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251101 5mg Out of stock 30 business days Inquiry
Batchno.20250723 5mg Out of stock Inquiry
  • Product code: starshine_CAS93413-00-4
  • Purity/Analytical Methods: >99.0%
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93413-00-4 / 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one

Standard CAS: 93413-00-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93413-00-4
Multi CAS
Yes
Molecular Formula
C30H22O10
Molecular Weight
542.500000
Exact Mass
542.121297
InChI
InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H
InChIKey
KLKLIUIRQAMTAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
28
Fraction Csp3
0.07
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
7
Molar refractivity
142.38
TPSA
188.89

LogP / Solubility

WLOGP
4.53
MLOGP
4.03
XLogP3
4.9
Consensus LogP
4.49
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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