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CAS 466-02-4 Hedragonic acid molecular structure lightbox
CAS RN: 466-02-4

Hedragonic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS466-02-4
  • Purity/Analytical Methods: >99.0%
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466-02-4 / 2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 466-02-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466-02-4
Multi CAS
Yes
Molecular Formula
C29H44O3
Molecular Weight
440.700000
Exact Mass
440.329045
InChI
InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)
InChIKey
USBFNWRNJYBPQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
127.06
TPSA
54.37

LogP / Solubility

WLOGP
7.05
MLOGP
6.23
XLogP3
6.8
Consensus LogP
6.69
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.4

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
7.5

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