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CAS 118555-84-3 Floribundone 1 molecular structure lightbox
CAS RN: 118555-84-3

Floribundone 1

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Batchno.20251227 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS118555-84-3
  • Purity/Analytical Methods: >99.0%
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118555-84-3 / 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

Floribundone 1 | C32H22O10 | 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

Standard CAS: 118555-84-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118555-84-3
Multi CAS
Yes
Molecular Formula
C32H22O10
Molecular Weight
566.500000
Exact Mass
566.121297
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C(=CC(=C6)C)O)O)OC)O
InChI
InChI=1S/C32H22O10/c1-11-5-13-21(16(33)7-11)30(38)23-15(28(13)36)9-19(41-3)26(32(23)40)25-20(42-4)10-18(35)24-27(25)29(37)14-6-12(2)8-17(34)22(14)31(24)39/h5-10,33-35,40H,1-4H3
InChIKey
BJHQTGSKKZLDSE-UHFFFAOYSA-N
Synonyms
Floribundone 1 C32H22O10 2-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione orb1682563 TEA55584

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
4
Molar refractivity
147.73
TPSA
167.66

LogP / Solubility

WLOGP
4.36
MLOGP
3.88
XLogP3
5.8
Consensus LogP
4.68
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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