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CAS 51517-45-4 2-(11-HYDROXY-3-OXO-3H-DIBENZO[C,H]XANTHEN-7-YL)BENZOIC ACID molecular structure lightbox
CAS RN: 51517-45-4

2-(11-HYDROXY-3-OXO-3H-DIBENZO[C,H]XANTHEN-7-YL)BENZOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250817 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS51517-45-4
  • Purity/Analytical Methods: >99.0%
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51517-45-4 / 2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid

Standard CAS: 51517-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51517-45-4
Multi CAS
Yes
Molecular Formula
C28H16O5
Molecular Weight
432.400000
Exact Mass
432.099774
InChI
InChI=1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)
InChIKey
LFZLBQHTPRXHSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
28
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
129.06
TPSA
87.74

LogP / Solubility

WLOGP
6.32
MLOGP
5.59
XLogP3
4.1
Consensus LogP
5.34
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-7.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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