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CAS 55812-80-1 Windaus Ketone molecular structure lightbox
CAS RN: 55812-80-1

Windaus Ketone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251028 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS55812-80-1
  • Purity/Analytical Methods: >99.0%
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55812-80-1 / (1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

Standard CAS: 55812-80-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55812-80-1
Multi CAS
Yes
Molecular Formula
C19H32O
Molecular Weight
276.500000
Exact Mass
276.245316
InChI
InChI=1S/C19H32O/c1-13(2)14(3)8-9-15(4)16-10-11-17-18(20)7-6-12-19(16,17)5/h8-9,13-17H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,17-,19+/m0/s1
InChIKey
VJIOBQLKFJUZJB-IBOOZMTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.84
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
85.49
TPSA
17.07

LogP / Solubility

WLOGP
5.26
MLOGP
4.63
XLogP3
5.4
Consensus LogP
5.1
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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
No
Log Kp (skin permeation)
-0.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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