CAS RN: 1213251-45-6
1-Hydroxybisabola-2,10-dien-4-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251231 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1213251-45-6
- Purity/Analytical Methods: >99.0%
1213251-45-6 / (4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
1-Hydroxybisabola-2,10-dien-4-one | (4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one | (4R,5R)-4-hydroxy-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
Basic Information
CAS
1213251-45-6
Multi CAS
Yes
Molecular Formula
C15H24O2
Molecular Weight
236.350000
Exact Mass
236.177630
SMILES
CC1=C[C@@H]([C@H](CC1=O)[C@@H](C)CCC=C(C)C)O
InChI
InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1
InChIKey
YDCNFZXDPQSPKG-LNSITVRQSA-N
Synonyms
1-Hydroxybisabola-2,10-dien-4-one
(4R,5R)-4-hydroxy-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
(4R,5R)-4-hydroxy-2-methyl-5-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
RefChem:76022
orb1683976
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
3.4
Consensus LogP
3.18
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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