CAS RN: 26146-28-1
Linderene acetate
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS26146-28-1
- Purity/Analytical Methods: >99.0%
26146-28-1 / [(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3(7),4-dien-2-yl] acetate
Basic Information
CAS
26146-28-1
Multi CAS
No
Molecular Formula
C17H20O3
Molecular Weight
272.340000
Exact Mass
272.141245
SMILES
CC1=COC2=C1[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C2)C)OC(=O)C
InChI
InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15-,16+,17+/m1/s1
InChIKey
ICLTVELXFUIGLS-FBHBFLDISA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
73.99
TPSA
39.44
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
2.7
Consensus LogP
3.15
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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- CAS RN: 26153-26-4
- Product Code: starshine_CAS26153-26-4
- Purity/Analytical method: >99.0%
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