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CAS 22333-58-0 9-Hydroxy-alpha-lapachone molecular structure lightbox
CAS RN: 22333-58-0

9-Hydroxy-alpha-lapachone

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 5mg Out of stock Inquiry
  • Product code: starshine_CAS22333-58-0
  • Purity/Analytical Methods: >99.0%
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22333-58-0 / 9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

Standard CAS: 22333-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22333-58-0
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)C
InChI
InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
InChIKey
MYROJYNCTNKRCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.19
TPSA
63.6

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

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

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