![CAS 75412-95-2 [(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/75412-95-2.gif)
CAS RN: 75412-95-2
[(1(10)E,2R,4R)]-2-Methoxy-8,12-epoxygemacra-1(10),7,11-trien-6-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS75412-95-2
- Purity/Analytical Methods: >99.0%
75412-95-2 / (6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one
Basic Information
CAS
75412-95-2
Multi CAS
Yes
Molecular Formula
C16H22O3
Molecular Weight
262.340000
Exact Mass
262.156895
InChI
InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13-/m1/s1
InChIKey
JUFDIKOOORFASQ-WCXSNEHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
74.43
TPSA
39.44
LogP / Solubility
WLOGP
3.7
MLOGP
3.27
XLogP3
2.7
Consensus LogP
3.22
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
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)
-1.69
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
4
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