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CAS 1392213-93-2 Dodonaflavonol molecular structure lightbox
CAS RN: 1392213-93-2

Dodonaflavonol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1392213-93-2
  • Purity/Analytical Methods: >99.0%
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1392213-93-2 / [4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2,2-dimethyl-3,4-dihydrochromen-8-yl]-2-methylbutyl] formate

Standard CAS: 1392213-93-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392213-93-2
Multi CAS
No
Molecular Formula
C28H32O9
Molecular Weight
512.500000
Exact Mass
512.204633
SMILES
CC(CCC1=CC(=CC2=C1OC(CC2)(C)C)C3=C(C(=O)C4=C(O3)C=C(C(=C4O)OC)O)OC)COC=O
InChI
InChI=1S/C28H32O9/c1-15(13-35-14-29)6-7-16-10-18(11-17-8-9-28(2,3)37-24(16)17)25-27(34-5)23(32)21-20(36-25)12-19(30)26(33-4)22(21)31/h10-12,14-15,30-31H,6-9,13H2,1-5H3
InChIKey
BMIYNOPDDLPHPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
136.88
TPSA
124.66

LogP / Solubility

WLOGP
4.73
MLOGP
4.2
XLogP3
5.5
Consensus LogP
4.81
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

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
5

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