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CAS 129673-86-5 3-Hydroxybisabola-1,10-dien-9-one molecular structure lightbox
CAS RN: 129673-86-5

3-Hydroxybisabola-1,10-dien-9-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS129673-86-5
  • Purity/Analytical Methods: >99.0%
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129673-86-5 / (6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one

Standard CAS: 129673-86-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129673-86-5
Multi CAS
No
Molecular Formula
C15H24O2
Molecular Weight
236.350000
Exact Mass
236.177630
SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1CC[C@@](C=C1)(C)O
InChI
InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3/t12-,13+,15-/m0/s1
InChIKey
OZDOAMOSJAOPRV-GUTXKFCHSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.71
TPSA
37.3

LogP / Solubility

WLOGP
3.27
MLOGP
2.88
XLogP3
2.9
Consensus LogP
3.02
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly 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)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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