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CAS 2222285-83-6 Epimedonin I molecular structure lightbox
CAS RN: 2222285-83-6

Epimedonin I

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2222285-83-6
  • Purity/Analytical Methods: >99.0%
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2222285-83-6 / 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one

Standard CAS: 2222285-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2222285-83-6
Multi CAS
No
Molecular Formula
C21H22O8
Molecular Weight
402.400000
Exact Mass
402.131468
SMILES
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=CC2=O)OC3=CC=C(C=C3)O)O)OC)O)O
InChI
InChI=1S/C21H22O8/c1-21(2,26)17(25)8-13-16(27-3)9-14(23)19-15(24)10-18(29-20(13)19)28-12-6-4-11(22)5-7-12/h4-7,9-10,17,22-23,25-26H,8H2,1-3H3/t17-/m1/s1
InChIKey
HMAXHMGOPUQMEH-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
104.89
TPSA
129.59

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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