CAS RN: 116425-35-5
Aerugidiol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251027 | 10mg | Out of stock | Inquiry |
- Product code: starshine_CAS116425-35-5
- Purity/Analytical Methods: >99.0%
116425-35-5 / (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
Aerugidiol | (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one | RefChem:109875
Basic Information
CAS
116425-35-5
Multi CAS
Yes
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
SMILES
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O
InChI
InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1
InChIKey
IXQJBPRUTQTCMW-ILXRZTDVSA-N
Synonyms
Aerugidiol
(3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one
RefChem:109875
CHEMBL2332431
SCHEMBL29414432
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.05
TPSA
57.53
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
1.3
Consensus LogP
1.77
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
