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CAS 6246-46-4 3-Oxours-12-en-28-oic Acid molecular structure lightbox
CAS RN: 6246-46-4

3-Oxours-12-en-28-oic Acid

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7 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250228 5mg / 20mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Guangdong Inquiry
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Batchno.20260605 100mg Out of stock Inquiry
Batchno.20260315 10mg In stock Shanghai, Wuhan Inquiry
Batchno.20250803 1g Out of stock Inquiry
Batchno.20250805 1mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20251221 250mg Out of stock Inquiry
Batchno.20250507 5mg In stock Shanghai, Wuhan Inquiry
  • Product code: ICTO0508
  • Purity/Analytical Methods: >94.0%(GC)
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6246-46-4 / (1S,2R,4aS,6aR,6aS,6bR,12aR,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 6246-46-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6246-46-4
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
InChI
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,24-,27+,28-,29-,30+/m1/s1
InChIKey
MUCRYNWJQNHDJH-LWIALTINSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.61
TPSA
54.37

LogP / Solubility

WLOGP
7.3
MLOGP
6.45
XLogP3
7
Consensus LogP
6.92
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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)
-0.31

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
8

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