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CAS 206978-14-5 EPOXYBERGAMOTTIN molecular structure lightbox
CAS RN: 206978-14-5

EPOXYBERGAMOTTIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS206978-14-5
  • Purity/Analytical Methods: >99.0%
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206978-14-5 / 4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one

Standard CAS: 206978-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206978-14-5
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C
InChI
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+
InChIKey
OOKSPQLCQUBEKU-MDWZMJQESA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
13
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
99.69
TPSA
65.11

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
4.3
Consensus LogP
4.46
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46

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
3.5

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