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CAS 111540-00-2 STA 21 molecular structure lightbox
CAS RN: 111540-00-2

STA 21

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251019 1mg / 5mg / 10mg / 25mg Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS111540-00-2
  • Purity/Analytical Methods: >99.0%
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111540-00-2 / 8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

STA 21 | STA-21 | RefChem:932164

Standard CAS: 111540-00-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111540-00-2
Multi CAS
Yes
Molecular Formula
C19H14O4
Molecular Weight
306.300000
Exact Mass
306.089209
SMILES
CC1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O
InChI
InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3
InChIKey
ZAWXOCUFQSQDJS-UHFFFAOYSA-N
Synonyms
STA 21 STA-21 RefChem:932164 8-hydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione Ochromycinone (STA-21)

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.21
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.23
TPSA
71.44

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
3.6
Consensus LogP
3.04
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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
3.5

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