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CAS 105181-06-4 9-Oxoageraphorone molecular structure lightbox
CAS RN: 105181-06-4

9-Oxoageraphorone

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Batchno.20250228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS105181-06-4
  • Purity/Analytical Methods: >99.0%
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105181-06-4 / (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione

9-Oxoageraphorone | (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione | orb1683242

Standard CAS: 105181-06-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105181-06-4
Multi CAS
Yes
Molecular Formula
C15H22O2
Molecular Weight
234.330000
Exact Mass
234.161980
SMILES
C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C
InChI
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1
InChIKey
CUTPLKRCZNTUMR-ZFVXVEAMSA-N
Synonyms
9-Oxoageraphorone (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione orb1683242 SCHEMBL29890905 DTXSID501019936

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
67.48
TPSA
34.14

LogP / Solubility

WLOGP
3.02
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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