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CAS 54963-52-9 2-oxopomolic acid molecular structure lightbox
CAS RN: 54963-52-9

2-oxopomolic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS54963-52-9
  • Purity/Analytical Methods: >99.0%
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54963-52-9 / 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

Standard CAS: 54963-52-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54963-52-9
Multi CAS
Yes
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
InChI
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
InChIKey
HQZKQSIAHGHXDL-SGOBLLPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
134.46
TPSA
94.83

LogP / Solubility

WLOGP
5.38
MLOGP
4.77
XLogP3
5
Consensus LogP
5.05
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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