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CAS 88426-33-9 Buparvaquone molecular structure lightbox
CAS RN: 88426-33-9

Buparvaquone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88426-33-9
  • Purity/Analytical Methods: >99.0%
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88426-33-9 / 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione

Standard CAS: 88426-33-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88426-33-9
Multi CAS
Yes
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
InChI
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
InChIKey
NEGDTWQGGLJCTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.85
TPSA
54.37

LogP / Solubility

WLOGP
4.96
MLOGP
4.38
XLogP3
5.3
Consensus LogP
4.88
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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