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CAS 150045-18-4 5,8-dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone molecular structure lightbox
CAS RN: 150045-18-4

5,8-dihydroxy-3-methyl-4-(9H)-naphtho(2,3-c)furanone

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Batch No.PackageAvailabilityInquiry
Batchno.20260318 1mg Out of stock Inquiry
  • Product code: starshine_CAS150045-18-4
  • Purity/Analytical Methods: >99.0%
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150045-18-4 / 5,8-dihydroxy-3-methyl-9H-benzo[f][2]benzofuran-4-one

Standard CAS: 150045-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150045-18-4
Multi CAS
No
Molecular Formula
C13H10O4
Molecular Weight
230.220000
Exact Mass
230.057909
SMILES
CC1=C2C(=CO1)CC3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C13H10O4/c1-6-11-7(5-17-6)4-8-9(14)2-3-10(15)12(8)13(11)16/h2-3,5,14-15H,4H2,1H3
InChIKey
TZUYDLKHNQUNKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.46
TPSA
70.67

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
2.7
Consensus LogP
2.24
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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