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CAS 22225-67-8 macrosporin molecular structure lightbox
CAS RN: 22225-67-8

macrosporin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260505 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22225-67-8
  • Purity/Analytical Methods: >99.0%
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22225-67-8 / 1,7-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

Standard CAS: 22225-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22225-67-8
Multi CAS
No
Molecular Formula
C16H12O5
Molecular Weight
284.260000
Exact Mass
284.068473
SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
InChI
InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3
InChIKey
FKTPLNFTYJEAAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
74.37
TPSA
83.83

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
3
Consensus LogP
2.38
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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