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CAS 216450-65-6 sophoflavescenol molecular structure lightbox
CAS RN: 216450-65-6

sophoflavescenol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216450-65-6
  • Purity/Analytical Methods: >99.0%
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216450-65-6 / 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

Standard CAS: 216450-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216450-65-6
Multi CAS
No
Molecular Formula
C21H20O6
Molecular Weight
368.400000
Exact Mass
368.125988
SMILES
CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
InChIKey
VMLJAWUWVVHRNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
102.6
TPSA
100.13

LogP / Solubility

WLOGP
4.09
MLOGP
3.62
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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